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Erschienen in:
Theoretical Chemistry for Advanced Nanomaterials: Computational and Experimental Approaches Kapitel lesen Erstes Kapitel lesen

2020 | OriginalPaper | Buchkapitel

7. Computational and Experimental Analysis of Carbon Functional Nanomaterials

verfasst von : Pitchaimani Veerakumar, Namasivayam Dhenadhayalan, King-Chuen Lin

Erschienen in: Theoretical Chemistry for Advanced Nanomaterials

Verlag: Springer Singapore

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Abstract

Density functional theory (DFT) as one of molecular simulation techniques has been widely used to become rapidly a powerful tool for research and technology development for the past three decades. In particular, the DFT-based theoretical and fundamental knowledge have shed light on our understanding of the fundamental surface science, catalysis, sensors, materials science, and biology. Oxygen, nitrogen, boron, phosphorus, and sulfur are the most common heteroatoms introduced on the functional carbon nanomaterials surface with different surface functionalities. This book chapter aims to provide a pedagogical narrative of the DFT and relevant computational methods applied for surface chemistry, homogeneous/heterogeneous catalysis, and the fluorescence-based sensing properties of carbon nanomaterials. We overview several representative case studies associated with energy and chemicals production and discuss relevant principles of computationally driven carbon nanomaterials design.

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Vorheriges Kapitel Group 13–15 Needle-Shaped Oligomers and Nanorods: Structures and Electronic Properties
Nächstes Kapitel Electronic Properties of Transition Metal-Benzene Sandwich Clusters
Literatur
1.
L.A. Curtiss, P.C. Redfern, K. Raghavachari, Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies. J. Chem. Phys. 123, 124107 (2005)PubMedCrossRef
2.
R.K. Raju, A. Ramraj, I.H. Hillier, M.A. Vincent, N.A. Burton, Carbohydrate-aromatic pi interactions: A test of density functionals and the DFT-D method. Phys. Chem. Chem. Phys. 11, 3411–3416 (2009)PubMedCrossRef
3.
P. Liu, Y. Zhao, R. Qin, S. Mo, G. Chen, L. Gu, D.M. Chevrier, P. Zhang, Q. Guo, D. Zang, B. Wu, G. Fu, N. Zheng, Photochemical route for synthesizing atomically dispersed palladium catalysts. Science 352, 797–801 (2016)PubMedCrossRef
4.
J.K. Nørskov, M. Scheffler, H. Toulhoat, Density functional theory in surface science and heterogeneous catalysis. MRS Bull. 31, 669–674 (2006)CrossRef
5.
J.K. Norskov, T. Bligaard, J. Rossmeisl, C.H. Christensen, Towards the computational design of solid catalysts. Nat. Chem. 1, 37–46 (2009)PubMedCrossRef
6.
B.D. Dunnington, J.R. Schmidt, A projection-free method for representing plane-wave DFT results in an atom-centered basis. J. Chem. Phys. 143, 104109 (2015)PubMedCrossRef
7.
E.J. Bylaska, M. Valiev, R. Kawai, J.H. Weare, Parallel implementation of the projector augmented plane wave method for charged systems. Comput. Phys. Commun. 143, 11–28 (2002)CrossRef
8.
E.J. Bylaska, Plane-wave DFT methods for chemistry. Annu. Rep. Comput. Chem. 13, 185–228 (2017)CrossRef
9.
R. Das, N. Dhar, A. Bandyopadhyay, D. Jana, Size dependent magnetic and optical properties in diamond shaped graphene quantum dots: A DFT study. J. Phys. Chem. Solids 99, 34–42 (2016)CrossRef
10.
V. Cantatore, I. Panas, Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene. J. Chem. Phys. 144, 151102 (2016)PubMedCrossRef
11.
H.R. Jiang, T.S. Zhao, L. Shi, P. Tan, L. An, First-principles study of nitrogen-, boron-doped graphene and co-doped graphene as the potential catalysts in nonaqueous Li-O2 batteries. J. Phys. Chem. C 120, 6612–6618 (2016)CrossRef
12.
L. Ferrighi, M. Datteo, C. Di Valentin, Boosting graphene reactivity with oxygen by boron doping: Density functional theory modeling of the reaction path. J. Phys. Chem. C 118, 223–230 (2014)CrossRef
13.
R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989)
14.
W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory (Wiley-VCH, New York, 2001)CrossRef
15.
Q. Liu, Z.S. Li, S.L. Chen, Metal-embedded graphene as potential counter electrode for dye-sensitized solar cell. Ind. Eng. Chem. Res. 55, 455–462 (2016)CrossRef
16.
X. Chen, F. Li, N. Zhang, L. An, D. Xia, Mechanism of oxygen reduction reaction catalyzed by Fe(Co)-Nx/C. Phys. Chem. Chem. Phys. 15, 19330–19336 (2013)PubMedCrossRef
17.
W.B. Schneider, U. Benedikt, A.A. Auer, Interaction of platinum nanoparticles with graphitic carbon structures: A computational study. ChemPhysChem 14, 2984–2989 (2013)PubMedCrossRef
18.
J. Kang, J.S. Yu, B. Han, First-principles design of graphene based active catalysts for oxygen reduction and evolution reactions in the aprotic Li-O2 battery. J. Phys. Chem. Lett. 7, 2803–2808 (2016)PubMedCrossRef
19.
S. Navalon, A. Dhakshinamoorthy, M. Alvaro, M. Antonietti, H. García, Active sites on graphene-based materials as metal-free catalysts. Chem. Soc. Rev. 46, 4501–4529 (2017)PubMedCrossRef
20.
X. Duan, Z. Ao, L. Zhou, H. Sun, G. Wang, S. Wang, Occurrence of radical and nonradical pathways from carbocatalysts for aqueous and nonaqueous catalytic oxidation. Appl. Catal. B 188, 98–105 (2016)CrossRef
21.
J. Vazquez-Arenas, G. Ramos-Sanchez, A.A. Franco, A multiscale model of the oxygen reduction reaction on highly active graphene nanosheets in alkaline conditions. J. Power Sources 328, 492–502 (2016)CrossRef
22.
S. Mussell, P. Choudhury, Density functional theory study of iron phthalocyanine porous layer deposited on graphene substrate: A Pt-free electrocatalyst for hydrogen fuel cells. J. Phys. Chem. C 120, 5384–5391 (2016)CrossRef
23.
X. Guo, G. Fang, G. Li, H. Ma, H. Fan, L. Yu, C. Ma, X. Wu, D. Deng, M. Wei, D. Tan, R. Si, S. Zhang, J. Li, L. Sun, Z. Tang, X. Pan, X. Bao, Direct, nonoxidative conversion of methane to ethylene, aromatics, and hydrogen. Science 344, 616–619 (2014)PubMedCrossRef
24.
R.S. Assary, P.C. Redfern, J.R. Hammond, J. Greeley, L.A. Curtiss, Computational studies of the thermochemistry for conversion of glucose to levulinic acid. J. Phys. Chem. B 114, 9002–9009 (2010)PubMedCrossRef
25.
L.A. Curtiss, P.C. Redfern, K. Raghavachari, Gaussian-4 theory using reduced order perturbation theory. J. Chem. Phys. 127, 124105 (2007)PubMedCrossRef
26.
G.I. Csonka, A.D. French, G.P. Johnson, C.A. Stortz, Evaluation of density functionals and basis sets for carbohydrates. J. Chem. Theory Comput. 5, 679–692 (2009)PubMedCrossRef
27.
S. Bertelsen, K.A. Jørgensen, Organocatalysis-after the gold rush. Chem. Soc. Rev. 38, 2178–2189 (2009)PubMedCrossRef
28.
O. Mohammadi, M. Golestanzadeh, M. Abdouss, Recent advances in organic reactions catalyzed by graphene oxide and sulfonated graphene as heterogeneous nanocatalysts: A review. New J. Chem. 41, 11471–11497 (2017)CrossRef
29.
D.V. Boukhvalov, D.R. Dreyer, C.W. Bielawski, Y.-W. Soon, A computational investigation of the catalytic properties of graphene oxide: Exploring mechanisms by using DFT methods. ChemCatChem 4, 1844–1849 (2012)CrossRef
30.
V.S. Jeyaraj, M. Kamaraj, V. Subramanian, Generalized reaction mechanism for the selective aerobic oxidation of aryl and alkyl alcohols over nitrogen-doped graphene. J. Phys. Chem. C 119, 26438–26450 (2015)CrossRef
31.
B. Dai, K. Chen, Y. Wang, L. Kang, M. Zhu, Boron and nitrogen doping in graphene for the catalysis of acetylene hydrochlorination. ACS Catal. 5, 2541–2547 (2015)CrossRef
32.
H. Yang, X. Cui, X. Dai, Y. Deng, F. Shi, Carbon-catalysed reductive hydrogen atom transfer reactions. Nat. Commun. 6, 6478 (2015)PubMedCrossRef
33.
D.R. Dreyer, C.W. Bielawski, Carbocatalysis: Heterogeneous carbons finding utility in synthetic chemistry. Chem. Sci. 2, 1233–1240 (2011)CrossRef
34.
X. Wu, Z. Xie, M. Sun, T. Lei, Z. Zuo, X. Xie, Y. Liang, Q. Huang, Edge-rich and (N, S)-doped 3D porous graphene as an efficient metal-free electrocatalyst for the oxygen reduction reaction. RSC Adv. 6, 90384–90387 (2016)CrossRef
35.
Y. Zhao, S. Huang, M. Xia, S. Rehman, S. Mu, Z. Kou, Z. Zhang, Z. Chen, F. Gao, Y. Hou, N-P-O co-doped high performance 3D graphene prepared through red phosphorous-assisted “cutting-thin” technique: A universal synthesis and multifunctional applications. Nano Energy 28, 346–355 (2016)CrossRef
36.
H. Wang, K. Sun, F. Tao, D.J. Stacchiola, Y.H. Hu, 3D honeycomb-like structured graphene and its high efficiency as a counter-electrode catalyst for dye-sensitized solar cells. Angew. Chem. Int. Ed. 52, 9210–9214 (2013)CrossRef
37.
D. Deng, L. Yu, X. Pan, X. Wang, X. Chen, P. Hu, L. Sun, X. Bao, Size effect of graphene on electrocatalytic activation of oxygen. Chem. Commun. 47, 10016–10018 (2011)CrossRef
38.
D. Deng, K.S. Novoselov, Q. Fu, N. Zheng, Z. Tian, X. Bao, Catalysis with two-dimensional materials and their heterostructures. Nat. Nanotechnol. 11, 218–230 (2016)PubMedCrossRef
39.
F. Yang, D. Deng, X. Pan, Q. Fu, X. Bao, Understanding nano effects in catalysis. Natl. Sci. Rev. 2, 183–201 (2015)CrossRef
40.
W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory (Wiley VCH, Weinheim, 2001)CrossRef
41.
W. Kohn, Nobel lecture: Electronic structure of matter–wave functions and density functionals. Rev. Mod. Phys. 71, 1253 (1998)CrossRef
42.
R.O. Jones, O. Gunnarsson, The density functional formalism, its applications and prospects. Rev. Mod. Phys. 61, 689 (1989)CrossRef
43.
P. Veerakumar, P. Thanasekaran, K.-L. Lu, K.-C. Lin, S. Rajagopal, Computational studies of versatile heterogeneous palladium catalyzed Suzuki, Heck, and Sonogashira coupling reactions. ACS Sustain. Chem. Eng. 5, 8475–8490 (2017)CrossRef
44.
V.V. Welborn, L.R. Pestana, T. Head-Gordon, Computational optimization of electric fields for better catalysis design. Nat. Catal. 1, 649–655 (2018)CrossRef
45.
B. Liu, H. Li, X. Ma, R. Chen, S. Wang, L. Li, The synergistic effect of oxygen-containing functional groups on CO2 adsorption by the glucose–potassium citrate-derived activated carbon. RSC Adv. 8, 38965–38973 (2018)PubMedPubMedCentral
46.
G. Lim, K.B. Lee, H.C. Ham, Effect of N-containing functional groups on CO2 adsorption of carbonaceous materials: A density functional theory approach. J. Phys. Chem. C 120, 8087–8095 (2016)CrossRef
47.
S. Grimme, Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27, 1787–1799 (2006)PubMedCrossRef
48.
X. Wang, Y. Liu, X. Ma, S.K. Das, M. Ostwal, I. Gadwal, K. Yao, X. Dong, Y. Han, I. Pinnau, Soluble polymers with intrinsic porosity for flue gas purification and natural gas upgrading. Adv. Mater. 29, 1605826 (2017)CrossRef
49.
P. Geerlings, F. De Proft, W. Langenaeker, Conceptual density functional theory. Chem. Rev. 103, 1793–1874 (2003)PubMedCrossRef
50.
A. Zangwill, The education of Walter Kohn and the creation of density functional theory. Arch. Hist. Exact Sci. 68, 775–848 (2014)CrossRef
51.
R.O. Jones, Density functional theory: Its origins, rise to prominence, and future. Rev. Mod. Phys. 87, 897–923 (2015)CrossRef
52.
E. Furimsky, Graphene-derived supports for hydroprocessing catalysts. Ind. Eng. Chem. Res. 56, 11359–11371 (2017)CrossRef
53.
B.C. Thompson, E. Murray, G.G. Wallace, Graphite oxide to graphene. Biomaterials to bionics. Adv. Mater. 27, 7563–7582 (2015)PubMedCrossRef
54.
Z. Huang, H. Zhou, W. Yang, C. Fu, L. Chen, Y. Kuang, Three-dimensional hierarchical porous nitrogen and sulfur-codoped graphene nanosheets for oxygen reduction in both alkaline and acidic media. ChemCatChem 9, 987–996 (2017)CrossRef
55.
I. Shimoyama, Y. Baba, Thiophene adsorption on phosphorus and nitrogen-doped graphites: Control of desulfurization properties of carbon materials by heteroatom doping. Carbon 98, 115–125 (2016)CrossRef
56.
M. Gomez-Martínez, A. Baeza, D.A. Alonso, Pinacol rearrangement and direct nucleophilic substitution of allylic alcohols promoted by graphene oxide and graphene oxide CO2H. ChemCatChem 9, 1032–1039 (2017)CrossRef
57.
H. Ahmad, M. Fan, D. Hui, Graphene oxide incorporated functional materials: A review. Compos. Part B 145, 270–280 (2018)CrossRef
58.
S. Ren, P. Rong, Q. Yu, Preparations, properties and applications of graphene in functional devices: A concise review. Ceram. Int. 44, 11940–11955 (2018)CrossRef
59.
M. Sun, J. Li, Graphene oxide membranes: Functional structures, preparation and environmental applications. Nano Today 20, 121–137 (2018)CrossRef
60.
L. Zhang, Q. Xu, J. Niu, Z. Xia, Role of lattice defects in catalytic activities of graphene clusters for fuel cells. Phys. Chem. Chem. Phys. 17, 16733–16743 (2015)PubMedCrossRef
61.
Z. Zhao, M. Li, L. Zhang, L. Dai, Z. Xia, Design principles for heteroatom-doped carbon nanomaterials as highly efficient catalysts for fuel cells and metal–air batteries. Adv. Mater. 27, 6834–6840 (2015)PubMedCrossRef
62.
Y. Zheng, Y. Jiao, Y. Zhu, L.H. Li, Y. Han, Y. Chen, A. Du, M. Jaroniec, S.Z. Qiao, Hydrogen evolution by a metal-free electrocatalyst. Nat. Commun. 5, 3783 (2014)PubMedCrossRef
63.
C.J. Paez, A.L.C. Pereira, J.N.B. Rodrigues, N.M.R. Peres, Electronic transport across linear defects in graphene. Phys. Rev. B–Condens. Matter Mater. Phys. 92, 045426 (2015)CrossRef
64.
L. Zhang, Z. Xia, Mechanisms of oxygen reduction reaction on nitrogen-doped graphene for fuel cells. J. Phys. Chem. C 115, 11170–11176 (2011)CrossRef
65.
G.L. Tian, M.Q. Zhao, D. Yu, X.Y. Kong, J.Q. Huang, Q. Zhang, F. Wei, Nitrogen-doped graphene/carbon nanotube hybrids: In situ formation on bifunctional catalysts and their superior electrocatalytic activity for oxygen evolution/reduction reaction. Small 10, 2251–2259 (2014)PubMedCrossRef
66.
C.L. Su, K.P. Loh, Carbocatalysts: Graphene oxide and its derivatives. Acc. Chem. Res. 46, 2275–2285 (2013)PubMedCrossRef
67.
L. Lai, J.R. Potts, D. Zhan, L. Wang, C.K. Poh, C. Tang, H. Gong, Z. Shen, J. Lin, R.S. Ruoff, Exploration of the active center structure of nitrogen-doped graphene-based catalysts for oxygen reduction reaction. Energy Environ. Sci. 5, 7936–7942 (2012)CrossRef
68.
B.F. Machado, P. Serp, Graphene-based materials for catalysis. Catal. Sci. Technol. 2, 54–75 (2012)CrossRef
69.
D.R. Dreyer, H.P. Jia, C.W. Bielawski, Graphene oxide: A convenient carbocatalyst for facilitating oxidation and hydration reactions. Angew. Chem. Int. Ed. 49, 6813–6816 (2010)
70.
H.P. Jia, D.R. Dreyer, C.W. Bielawski, C-H oxidation using graphite oxide. Tetrahedron 67, 4431–4434 (2011)CrossRef
71.
X.Y. Sun, P. Han, B. Li, S.J. Mao, T.F. Liu, S. Ali, Z. Lian, D.S. Su, Oxidative dehydrogenation reaction of short alkanes on nanostructured carbon catalysts: A computational account. Chem. Commun. 54, 864–875 (2018)CrossRef
72.
X. Liu, B. Frank, W. Zhang, T.P. Cotter, R. Schlögl, D.S. Su, Carbon-catalyzed oxidative dehydrogenation of n-butane: Selective site formation during sp 3-to-sp 2 lattice rearrangement. Angew. Chem. Int. Ed. 50, 3318–3332 (2011)CrossRef
73.
L. Roldan, A.M. Benito, E. Garcıa-Bordeje, Self-assembled graphene aerogel and nanodiamond hybrids as high performance catalysts in oxidative propane dehydrogenation. J. Mater. Chem. A 3, 24379–24388 (2015)CrossRef
74.
B. Frank, R. Blume, A. Rinaldi, A. Trunschke, R. Schlögl, Oxygen insertion catalysis by sp 2 carbon. Angew. Chem. Int. Ed. 50, 10226–10230 (2011)CrossRef
75.
O.V. Khavryuchenko, B. Frank, A. Trunschke, K. Hermann, R. Schlögl, Quantum-chemical investigation of hydrocarbon oxidative dehydrogenation over spin-active carbon catalyst clusters. J. Phys. Chem. C 117, 6225–6234 (2013)CrossRef
76.
S. Ni, Z. Li, J. Yang, Oxygen molecule dissociation on carbon nanostructures with different types of nitrogen doping. Nanoscale 4, 1184–1189 (2012)PubMedCrossRef
77.
S.B. Tang, Z.X. Cao, Site-dependent catalytic activity of graphene oxides towards oxidative dehydrogenation of propane. Phys. Chem. Chem. Phys. 14, 16558–16565 (2012)PubMedCrossRef
78.
L. Favaretto, J. An, M. Sambo, A.D. Nisi, C. Bettini, M. Melucci, A. Kovtun, A. Liscio, V. Palermo, A. Bottoni, F. Zerbetto, M. Calvaresi, M. Bandini, Graphene oxide promotes site-selective allylic alkylation of thiophenes with alcohols. Org. Lett. 20, 3705–3709 (2018)PubMedCrossRef
79.
C. Su, M. Acik, K. Takai, J. Lu, S.-J. Hao, Y. Zheng, P. Wu, Q. Bao, T. Enoki, Y.J. Chabal, K.P. Loh, Probing the catalytic activity of porous graphene oxide and the origin of this behaviour. Nat. Commun. 3, 1298 (2012)PubMedCrossRef
80.
Q. Gu, G. Wen, Y. Ding, K.-H. Wu, C. Chen, D. Su, Reduced graphene oxide: A metal-free catalyst for aerobic oxidative desulfurization. Green Chem. 19, 1175–1181 (2017)CrossRef
81.
82.
Y. Gao, G. Hu, J. Zhong, Z. Shi, Y. Zhu, D.S. Su, J. Wang, X. Bao, D. Ma, Nitrogen-doped sp 2-hybridized carbon as a superior catalyst for selective oxidation. Angew. Chem. Int. Ed. 52, 2109–2113 (2013)CrossRef
83.
Y. Gao, P. Tang, H. Zhou, W. Zhang, H. Yang, N. Yan, G. Hu, D. Mei, J. Wang, D. Ma, Graphene oxide catalyzed C-H bond activation: The importance of oxygen functional groups for biaryl construction. Angew. Chem. Int. Ed. 55, 3124–3128 (2016)CrossRef
84.
J.H. Yang, Y.J. Gao, W. Zhang, P. Tang, J. Tan, A.H. Lu, D. Ma, Cobalt phthalocyanine–graphene oxide nanocomposite: Complicated mutual electronic interaction. J. Phys. Chem. C 117, 3785–3788 (2013)CrossRef
85.
P. Veerakumar, P. Thanasekaran, K.-C. Lin, S.-B. Liu, Well-dispersed rhenium nanoparticles on three-dimensional carbon nanostructures: Efficient catalysts for the reduction of aromatic nitro compounds. J. Colloid Interface Sci. 506, 271–282 (2017)PubMedCrossRef
86.
X.X. Chen, B.L. Chen, Macroscopic and spectroscopic investigations of the adsorption of nitroaromatic compounds on graphene oxide, reduced graphene oxide, and graphene nanosheets. Environ. Sci. Technol. 49, 6181–6189 (2015)PubMedCrossRef
87.
Y.J. Gao, D. Ma, C.L. Wang, J. Guan, X.H. Bao, Reduced graphene oxide as a catalyst for hydrogenation of nitrobenzene at room temperature. Chem. Commun. 47, 2432–2434 (2011)CrossRef
88.
T. Lv, S.B. Wu, H. Hong, L. Chen, R.J. Dong, Dynamics of nitrobenzene degradation and interactions with nitrogen transformations in laboratory-scale constructed wetlands. Bioresour. Technol. 133, 529–536 (2013)PubMedCrossRef
89.
N. Pradhan, A. Pal, T. Pal, Silver nanoparticle catalyzed reduction of aromatic nitro compounds. Colloids Surf. A Physicochem. Eng. Asp. 196, 247–257 (2002)CrossRef
90.
X. Kong, Z. Sun, M. Chen, C. Chen, Q. Chen, Metal-free catalytic reduction of 4-nitrophenol to 4-aminophenol by N doped graphene. Energy Environ. Sci. 6, 3260–3266 (2013)CrossRef
91.
L. Li, Q. Liu, Y.-X. Wang, H.-Q. Zhao, C.-S. He, H.-Y. Yang, L. Gong, Y. Mu, H.-Q. Yu, Facilitated biological reduction of nitroaromatic compounds by reduced graphene oxide and the role of its surface characteristics. Sci. Rep. 6, 30082 (2016)PubMedPubMedCentralCrossRef
92.
Z.M. Summers, H.E. Fogarty, C. Leang, A.E. Franks, N.S. Malvankar, D.R. Lovley, Direct exchange of electrons within aggregates of an evolved syntrophic coculture of anaerobic bacteria. Science 330, 1413–1415 (2010)PubMedCrossRef
93.
F. Liu, A.-E. Rotaru, P.M. Shrestha, N.S. Malvankar, K.P. Nevin, D.R. Lovleya, Promoting direct interspecies electron transfer with activated carbon. Energy Environ. Sci. 5, 8982–8989 (2012)CrossRef
94.
L. Borchardt, Q.-L. Zhu, M.E. Casco, R. Berger, X. Zhuang, S. Kaskel, X. Feng, Q. Xu, Toward a molecular design of porous carbon materials. Mater. Today 20, 592–610 (2017)CrossRef
95.
J.L. Figueiredo, Functionalization of porous carbons for catalytic applications. J. Mater. Chem. A 1, 9351–9364 (2013)CrossRef
96.
D.S. Su, J. Zhang, B. Frank, A. Thomas, X. Wang, J. Paraknowitsch, R. Schlçgl, Metal-free heterogeneous catalysis for sustainable chemistry. ChemSusChem 3, 169–180 (2010)PubMedCrossRef
97.
M.R. Benzigar, S.N. Talapaneni, S. Joseph, K. Ramadass, G. Singh, J. Scaranto, U. Ravon, K. Al-Bahily, A. Vinu, Recent advances in functionalized micro and mesoporous carbon materials: Synthesis and applications. Chem. Soc. Rev. 47, 2680–2721 (2018)PubMedCrossRef
98.
S. Xiaoyan, W. Rui, S. Dangsheng, Research progress in metal-free carbon-based catalysts. Chin. J. Catal. 34, 508–523 (2013)CrossRef
99.
J. Wang, H. Liu, X. Gu, H. Wang, D.S. Su, Synthesis of nitrogen-containing ordered mesoporous carbon as a metal-free catalyst for selective oxidation of ethylbenzene. Chem. Commun. 50, 9182–9184 (2014)CrossRef
100.
I. Matos, M. Bernardo, I. Fonseca, Porous carbon: A versatile material for catalysis. Catal. Today 285, 194–203 (2017)CrossRef
101.
S.S. Barton, M.J.B. Evans, E. Halliop, J.A.F. Macdonald, Acidic and basic sites on the surface of porous carbon. Carbon 35, 1361–1366 (1997)CrossRef
102.
A. Stergiou, N. Karousis, D.T. Dimitratos, Metal-Free Functionalized Carbons in Catalysis Synthesis, Characterization and Applications, in Non-covalent Methodologies for the Preparation of Metal-Free Nanocarbons for Catalysis, (The Royal Society of Chemistry, Cambridge, 2018), pp. 29–66;. ISBN 978-1-78262-863-7
103.
P. Serp, B. Machado, Nanostructured Carbon Materials for Catalysis (The Royal Society of Chemistry, Cambridge,. ISSN 1757–6725, 2015)
104.
M. Naderi, Chapter 14: Surface Area: Brunauer–Emmett–Teller (BET), in Progress in Filtration and Separation, ed. by S. Tarleton, (Academic, London, 2015), pp. 585–608CrossRef
105.
P. Tang, G. Hu, M. Li, D. Ma, Graphene-based metal-free catalysts for catalytic reactions in the liquid phase. ACS Catal. 6, 6948–6958 (2016)CrossRef
106.
X. Li, J. Zhang, W. Li, MOF-derived nitrogen-doped porous carbon as metal-free catalysts for acetylene hydrochlorination. J. Ind. Eng. Chem. 44, 146–154 (2016)CrossRef
107.
J.L. Figueiredo, M.F.R. Pereira, The role of surface chemistry in catalysis with carbons. Catal. Today 150, 2–7 (2010)CrossRef
108.
A. Rey, M. Faraldos, A. Bahamonde, J.A. Casas, J.A. Zazo, J.J. Rodrıguez, Role of the activated carbon surface on catalytic wet peroxide oxidation. Ind. Eng. Chem. Res. 47, 8166–8174 (2008)CrossRef
109.
G. Wen, S. Wu, B. Li, C. Dai, D.S. Su, Active sites and mechanisms for direct oxidation of benzene to phenol over carbon catalysts. Angew. Chem. Int. Ed. 54, 4105–4109 (2015)CrossRef
110.
Q. Wei, H. Fan, F. Qin, Q. Ma, W. Shen, Metal-free honeycomb-like porous carbon as catalyst for direct oxidation of benzene to phenol. Carbon 133, 6–13 (2018)CrossRef
111.
L.F. Wang, J. Zhang, D.S. Su, Y.Y. Ji, X.J. Cao, F.S. Xiao, Simple preparation of honeycomb-like macrostructured and microporous carbons with high performance in oxidative dehydrogenation of ethylbenzene. Chem. Mater. 19, 2894–2897 (2007)CrossRef
112.
L. Pereira, R. Pereira, M.F.R. Pereira, M.M. Alves, Effect of different carbon materials as electron shuttles in the anaerobic biotransformation of nitroanilines. Biotechnol. Bioeng. 113, 1194–1202 (2016)PubMedCrossRef
113.
D.S. Su, S. Perathoner, G. Centi, Nanocarbons for the development of advanced catalysts. Chem. Rev. 113, 5782–5816 (2013)PubMedCrossRef
114.
R.W. Pekala, Organic aerogels from the polycondensation of resorcinol with formaldehyde. J. Mater. Sci. 24, 3221–3227 (1989)CrossRef
115.
R.P. Rocha, M.F.R. Pereira, J.L. Figueiredo, Carbon as a catalyst: Esterification of acetic acid with ethanol. Catal. Today 218–219, 51–56 (2013)CrossRef
116.
J.P.S. Sousa, M.F.R. Pereira, J.L. Figueiredo, NO oxidation over nitrogen doped carbon xerogels. Appl. Catal. B 125, 398–408 (2012)CrossRef
117.
R.P. Rocha, J. Restivo, J.P.S. Sousa, J.J.M. Órfão, M.F.R. Pereira, J.L. Figueiredo, Nitrogen-doped carbon xerogels as catalysts for advanced oxidation processes. Catal. Today 241, 73–79 (2015)CrossRef
118.
B. Xing, J.J. Pignatello, Sorption of Organic Chemicals, in Encyclopedia of Soils in the Environment, ed. by D. Hillel, (Elsevier, Oxford, 2005), pp. 537–548CrossRef
119.
T.W. Kirchstetter, T. Novakov, Controlled generation of black carbon particles from a diffusion flame and applications in evaluating black carbon measurement methods. Atmos. Environ. 41, 1874–1888 (2007)CrossRef
120.
X.D. Yu, W.W. Gong, X.H. Liu, H.Y. Bao, The reductive mechanism of nitrobenzene catalyzed by nine charcoals in sulfides solution. Sci. China Chem. 55, 1–7 (2012)
121.
H. Amezquita-Garcia, E. Razo-Flores, F. Cervantes, J. Rangel-Mendez, Activated carbon fibers as redox mediators for the increased reduction of nitroaromatics. Carbon 55, 276–284 (2013)CrossRef
122.
R.P. Schwarzenbach, P.M. Gschwend, D.M. Imboden, Environmental Organic Chemistry (Wiley, Hoboken, 2005)
123.
W. Gong, X. Liu, S. Xia, B. Liang, W. Zhang, Abiotic reduction of trifluralin and pendimethalin by sulfides in black-carbon-amended coastal sediments. J. Hazard. Mater. 310, 125–134 (2016)PubMedCrossRef
124.
S.Y. Oh, P.C. Chiu, Graphite-and soot-mediated reduction of 2,4-dinitrotoluene and hexahydro-1,3,5-trinitro-1,3,5-triazine. Environ. Sci. Technol. 43, 6983–6988 (2009)PubMedCrossRef
125.
X. Yu, H. Cheng, M. Zhang, Y. Zhao, L. Qu, G. Shi, Graphene-based smart materials. Nat. Rev. Mater. 2, 17046 (2017)CrossRef
126.
A.J. Clancy, M.K. Bayazit, S.A. Hodge, N.T. Skipper, C.A. Howard, M.S.P. Shaffer, Charged carbon nanomaterials: Redox chemistries of fullerenes, carbon nanotubes, and graphenes. Chem. Rev. 118, 7363–7408 (2018)PubMedCrossRef
127.
A. Narita, X.-Y. Wang, X. Feng, K. Mullen, New advances in nanographene chemistry. Chem. Soc. Rev. 44, 6616–6643 (2015)PubMedCrossRef
128.
V. Georgakilas, J.N. Tiwari, K.C. Kemp, J.A. Perman, A.B. Bourlinos, K.S. Kim, R. Zboril, Noncovalent functionalization of graphene and graphene oxide for energy materials, biosensing, catalytic, and biomedical applications. Chem. Rev. 116, 5464–5519 (2016)PubMedCrossRef
129.
Y. Suda, T. Ono, M. Akazawa, Y. Sakai, J. Tsujino, N. Homma, Preparation of carbon nanoparticles by plasma-assisted pulsed laser deposition method—Size and binding energy dependence on ambient gas pressure and plasma condition. Thin Solid Films 415, 15–20 (2002)CrossRef
130.
Y.-P. Sun, B. Zhou, Y. Lin, W. Wang, K.A.S. Fernando, P. Pathak, M.J. Meziani, B.A. Harruff, X. Wang, H.F. Wang, P.J.G. Luo, H. Yang, M.E. Kose, B.L. Chen, L.M. Veca, S.-Y. Xie, Quantum-sized carbon dots for bright and colorful photoluminescence. J. Am. Chem. Soc. 128, 7756–7757 (2006)PubMedCrossRef
131.
D. Pan, J. Zhang, Z. Li, M. Wu, Hydrothermal route for cutting graphene sheets into blue-luminescent graphene quantum dots. Adv. Mater. 22, 734–738 (2010)PubMedCrossRef
132.
N. Dhenadhayalan, K.-C. Lin, R. Suresh, P. Ramamurthy, Unravelling the multiple emissive states in citric-acid-derived carbon dots. J. Phys. Chem. C 120, 1252–1261 (2016)CrossRef
133.
L. Wang, S.-J. Zhu, H.-Y. Wang, S.-N. Qu, Y.-L. Zhang, J.-H. Zhang, Q.-D. Chen, H.-L. Xu, W. Han, B. Yang, H.-B. Sun, Common origin of green luminescence in carbon nanodots and graphene quantum dots. ACS Nano 8, 2541–2547 (2014)PubMedCrossRef
134.
H. Ding, S.-B. Yu, J.-S. Wei, H.-M. Xiong, Full-color light-emitting carbon dots with a surface-state-controlled luminescence mechanism. ACS Nano 10, 484–491 (2016)PubMedCrossRef
135.
X.M. Wen, P. Yu, Y.R. Toh, X.T. Hao, J. Tang, Intrinsic and extrinsic fluorescence in carbon nanodots: Ultrafast time-resolved fluorescence and carrier dynamics. Adv. Opt. Mater. 1, 173–178 (2013)CrossRef
136.
S. Zhu, Y. Song, X. Zhao, J. Shao, J. Zhang, B. Yang, The photoluminescence mechanism in carbon dots (graphene quantum dots, carbon nanodots and polymer dots): Current state and future perspective. Nano Res. 8, 355–381 (2015)CrossRef
137.
G. Yang, C. Wu, X. Luo, X. Liu, Y. Gao, P. Wu, C. Cai, S.S. Saavedra, Exploring the emissive states of heteroatom-doped graphene quantum dots. J. Phys. Chem. C 122, 6483–6492 (2018)CrossRef
138.
M.E. Casida, T.A. Wesolowski, Generalization of the Kohn–Sham equations with constrained electron density formalism and its time-dependent response theory formulation. Int. J. Quantum Chem. 96, 577 (2004)CrossRef
139.
T.A. Wesolowski, Hydrogen-bonding-induced shifts of the excitation energies in nucleic acid bases: An interplay between electrostatic and electron density overlap effects. J. Am. Chem. Soc. 126, 11444 (2004)PubMedCrossRef
140.
J. Neugebauer, On the calculation of general response properties in subsystem density functional theory. J. Chem. Phys. 131, 084104 (2009)PubMedCrossRef
141.
M.A. Sk, A. Ananthanarayanan, L. Huang, K.H. Lim, P. Chen, Revealing the tunable photoluminescence properties of graphene quantum dots. J. Mater. Chem. C 2, 6954–6960 (2014)CrossRef
142.
S. Kim, S.W. Hwang, M.-K. Kim, D.Y. Shin, D.H. Shin, C.O. Kim, S.B. Yang, J.H. Park, E. Hwang, S.-H. Choi, G. Ko, S. Sim, C. Sone, H.J. Choi, S. Bae, B.H. Hong, Anomalous behaviors of visible luminescence from graphene quantum dots: Interplay between size and shape. ACS Nano 6, 8203–8208 (2012)PubMedCrossRef
143.
S.H. Jin, D.H. Kim, G.H. Jun, S.H. Hong, S. Jeon, Tuning the photoluminescence of graphene quantum dots through the charge transfer effect of functional groups. ACS Nano 7, 1239–1245 (2013)PubMedCrossRef
144.
B. Zhu, S. Sun, Y. Wang, S. Deng, G. Qian, M. Wang, A. Hu, Preparation of carbon nanodots from single chain polymeric nanoparticles and theoretical investigation of the photoluminescence mechanism. J. Mater. Chem. C 1, 580–586 (2013)CrossRef
145.
K. Hola, A.B. Bourlinos, O. Kozak, K. Berka, K.M. Siskova, M. Havrdova, J. Tucek, K. Safarova, M. Otyepka, E.P. Giannelis, R. Zboril, Photoluminescence effects of graphitic core size and surface functional groups in carbon dots: COO− induced red-shift emission. Carbon 70, 279–286 (2014)CrossRef
146.
W. Kwon, S. Do, J.-H. Kim, M.S. Jeong, S.-W. Rhee, Control of photoluminescence of carbon nanodots via surface functionalization using para-substituted anilines. Sci. Rep. 5, 12604 (2015)PubMedPubMedCentralCrossRef
147.
K. Hola, M. Sudolska, S. Kalytchuk, D. Nachtigallova, A.L. Rogach, M. Otyepka, R. Zboril, Graphitic nitrogen triggers red fluorescence in carbon dots. ACS Nano 11, 12402–12410 (2017)PubMedCrossRef
148.
Q. Xu, Y. Liu, R. Su, L. Cai, B. Li, Y. Zhang, L. Zhang, Y. Wang, Y. Wang, N. Li, X. Gong, Z. Gu, Y. Chen, Y. Tan, C. Dong, T.S. Sreeprasad, Highly fluorescent Zn-doped carbon dots as Fenton reaction-based bio-sensors: An integrative experimental–theoretical consideration. Nanoscale 8, 17919–17927 (2016)PubMedCrossRef
149.
Y. Dong, J. Cai, X. You, Y. Chi, Sensing applications of luminescent carbon based dots. Analyst 140, 7468–7486 (2015)PubMedCrossRef
150.
H. Sun, L. Wu, W. Wei, X. Qu, Recent advances in graphene quantum dots for sensing. Mater. Today 16, 433–442 (2016)CrossRef
151.
H. Zhang, H. Zhang, A. Aldalbahi, X. Zuo, C. Fan, X. Mi, Fluorescent biosensors enabled by graphene and graphene oxide. Biosens. Bioelectron. 89, 96–106 (2017)PubMedCrossRef
152.
A.P. Demchenko, M.O. Dekaliuk, Novel fluorescent carbonic nanomaterials for sensing and imaging. Methods Appl. Fluoresc. 1, 042001 (2013)PubMedCrossRef
153.
S. Li, Y. Li, J. Cao, J. Zhu, L. Fan, X. Li, Sulfur-doped graphene quantum dots as a novel fluorescent probe for highly selective and sensitive detection of Fe3+. Anal. Chem. 86, 10201–10207 (2014)PubMedCrossRef
154.
X. Sun, Y. Wang, Y. Lei, Fluorescence based explosive detection: From mechanisms to sensory materials. Chem. Soc. Rev. 44, 8019–8061 (2015)PubMedCrossRef
155.
B. Ju, Y. Wang, Y.-M. Zhang, T. Zhang, Z. Liu, M. Li, S.X.-A. Zhang, Photostable and low-toxic yellow-green carbon dots for highly selective detection of explosive 2,4,6-trinitrophenol based on the dual electron transfer mechanism. ACS Appl. Mater. Interfaces 10, 13040–13047 (2018)PubMedCrossRef
Metadaten
Titel
Computational and Experimental Analysis of Carbon Functional Nanomaterials
verfasst von
Pitchaimani Veerakumar
Namasivayam Dhenadhayalan
King-Chuen Lin
Copyright-Jahr
2020
Verlag
Springer Singapore
Buch
Theoretical Chemistry for Advanced Nanomaterials

Print ISBN: 978-981-15-0005-3

Electronic ISBN: 978-981-15-0006-0

Copyright-Jahr: 2020

DOI
https://doi.org/10.1007/978-981-15-0006-0_7