Improved lithium adsorption in boron- and nitrogen-substituted graphene derivatives

go back to reference Ibrahim H, Ilinca A, Perron J (2008) Energy storage systems—characteristics and comparisons. Renew Sustain Energy Rev 12(5):1221–1250. doi:10.1016/j.rser.2007.01.023 CrossRef Ibrahim H, Ilinca A, Perron J (2008) Energy storage systems—characteristics and comparisons. Renew Sustain Energy Rev 12(5):1221–1250. doi:10.​1016/​j.​rser.​2007.​01.​023 CrossRef

go back to reference Simon P, Gogotsi Y (2008) Materials for electrochemical capacitors. Nat Mater 7(11):845–854. doi:10.1038/nmat2297 CrossRef Simon P, Gogotsi Y (2008) Materials for electrochemical capacitors. Nat Mater 7(11):845–854. doi:10.​1038/​nmat2297 CrossRef

go back to reference Kim JG, Son B, Mukherjee S, Schuppert N, Bates A, Kwon O, Choi MJ, Chung HY, Park S (2015) A review of lithium and non-lithium based solid state batteries. J Power Sources 282:299–322. doi:10.1016/j.jpowsour.2015.02.054 CrossRef Kim JG, Son B, Mukherjee S, Schuppert N, Bates A, Kwon O, Choi MJ, Chung HY, Park S (2015) A review of lithium and non-lithium based solid state batteries. J Power Sources 282:299–322. doi:10.​1016/​j.​jpowsour.​2015.​02.​054 CrossRef

go back to reference Scrosati B, Garche J (2010) Lithium batteries: status, prospects and future. J Power Sources 195(9):2419–2430. doi:10.1016/j.jpowsour.2009.11.048 CrossRef Scrosati B, Garche J (2010) Lithium batteries: status, prospects and future. J Power Sources 195(9):2419–2430. doi:10.​1016/​j.​jpowsour.​2009.​11.​048 CrossRef

go back to reference van Schalkwijk W, Scrosati B (2004) Advances in lithium–ion batteries. KluwerAcademic/Plenum, Boston van Schalkwijk W, Scrosati B (2004) Advances in lithium–ion batteries. KluwerAcademic/Plenum, Boston

go back to reference Whittingham MS (2004) Lithium batteries and cathode materials. Chem Rev 104(10):4271–4302. doi:10.1021/cr020731c CrossRef Whittingham MS (2004) Lithium batteries and cathode materials. Chem Rev 104(10):4271–4302. doi:10.​1021/​cr020731c CrossRef

go back to reference Kang B, Ceder G (2009) Battery materials for ultrafast charging and discharging. Nature 458(7235):190–193. doi:10.1038/nature07853 CrossRef Kang B, Ceder G (2009) Battery materials for ultrafast charging and discharging. Nature 458(7235):190–193. doi:10.​1038/​nature07853 CrossRef

go back to reference Wang Y, Cao G (2008) Developments in nanostructured cathode materials for high-performance lithium–ion batteries. Adv Mater 20(12):2251–2269. doi:10.1002/adma.200702242 CrossRef Wang Y, Cao G (2008) Developments in nanostructured cathode materials for high-performance lithium–ion batteries. Adv Mater 20(12):2251–2269. doi:10.​1002/​adma.​200702242 CrossRef

go back to reference Ellis BL, Lee KT, Nazar LF (2010) Positive electrode materials for Li–ion and Li-batteries. Chem Mater 22(3):691–714. doi:10.1021/cm902696j CrossRef Ellis BL, Lee KT, Nazar LF (2010) Positive electrode materials for Li–ion and Li-batteries. Chem Mater 22(3):691–714. doi:10.​1021/​cm902696j CrossRef

go back to reference Wang S, Li S, Sun Y, Feng X, Chen C (2011) Three-dimensional porous V2O5 cathode with ultra high rate capability. Energy Environ Sci 4(8):2854–2857. doi:10.1039/c1ee01172c CrossRef Wang S, Li S, Sun Y, Feng X, Chen C (2011) Three-dimensional porous V₂O₅ cathode with ultra high rate capability. Energy Environ Sci 4(8):2854–2857. doi:10.​1039/​c1ee01172c CrossRef

go back to reference Stournara ME, Guduru PR, Shenoy VB (2012) Elastic behavior of crystalline Li–Sn phases with increasing Li concentration. J Power Sources 208:165–169. doi:10.1016/j.jpowsour.2012.02.022 CrossRef Stournara ME, Guduru PR, Shenoy VB (2012) Elastic behavior of crystalline Li–Sn phases with increasing Li concentration. J Power Sources 208:165–169. doi:10.​1016/​j.​jpowsour.​2012.​02.​022 CrossRef

go back to reference Miller JR, Simon P (2008) Electrochemical capacitors for energy management. Science 321(5889):651–652. doi:10.1126/science.1158736 CrossRef Miller JR, Simon P (2008) Electrochemical capacitors for energy management. Science 321(5889):651–652. doi:10.​1126/​science.​1158736 CrossRef

go back to reference Esmanski A, Ozin GA (2009) Silicon inverse-opal-based macroporous materials as negative electrodes for lithium ion batteries. Adv Funct Mater 19(12):1999–2010. doi:10.1002/adfm.200900306 CrossRef Esmanski A, Ozin GA (2009) Silicon inverse-opal-based macroporous materials as negative electrodes for lithium ion batteries. Adv Funct Mater 19(12):1999–2010. doi:10.​1002/​adfm.​200900306 CrossRef

go back to reference Garay-Tapia AM, Romero AH, Barone V (2012) Lithium adsorption on graphene: from isolated adatoms to metallic sheets. J Chem Theory Comput 8(3):1064–1071. doi:10.1021/ct300042p CrossRef Garay-Tapia AM, Romero AH, Barone V (2012) Lithium adsorption on graphene: from isolated adatoms to metallic sheets. J Chem Theory Comput 8(3):1064–1071. doi:10.​1021/​ct300042p CrossRef

go back to reference Sun Q, Jena P, Wang Q, Marquez M (2006) First-principles study of hydrogen storage on Li12C60. J Am Chem Soc 128(30):9741–9745. doi:10.1021/ja058330c CrossRef Sun Q, Jena P, Wang Q, Marquez M (2006) First-principles study of hydrogen storage on Li12C60. J Am Chem Soc 128(30):9741–9745. doi:10.​1021/​ja058330c CrossRef

go back to reference Yoo E, Kim J, Hosono E, Zhou H-S, Kudo T, Honma I (2008) Large reversible Li storage of graphene nanosheet families for use in rechargeable lithium ion batteries. Nano Lett 8(8):2277–2282. doi:10.1021/nl800957b CrossRef Yoo E, Kim J, Hosono E, Zhou H-S, Kudo T, Honma I (2008) Large reversible Li storage of graphene nanosheet families for use in rechargeable lithium ion batteries. Nano Lett 8(8):2277–2282. doi:10.​1021/​nl800957b CrossRef

go back to reference Lee SW, Gallant BM, Byon HR, Hammond PT, Shao-Horn Y (2011) Nanostructured carbon-based electrodes: bridging the gap between thin-film lithium–ion batteries and electrochemical capacitors. Energy Environ Sci 4(6):1972–1985. doi:10.1039/c0ee00642d CrossRef Lee SW, Gallant BM, Byon HR, Hammond PT, Shao-Horn Y (2011) Nanostructured carbon-based electrodes: bridging the gap between thin-film lithium–ion batteries and electrochemical capacitors. Energy Environ Sci 4(6):1972–1985. doi:10.​1039/​c0ee00642d CrossRef

go back to reference Zhao Y, Kim Y-H, Dillon AC, Heben MJ, Zhang SB (2005) Hydrogen storage in novel organometallic buckyballs. Phys Rev Lett 94(15):155504. doi:10.1103/PhysRevLett.94.155504 CrossRef Zhao Y, Kim Y-H, Dillon AC, Heben MJ, Zhang SB (2005) Hydrogen storage in novel organometallic buckyballs. Phys Rev Lett 94(15):155504. doi:10.​1103/​PhysRevLett.​94.​155504 CrossRef

go back to reference Phillips AB, Shivaram BS (2008) High capacity hydrogen absorption in transition metal–ethylene complexes observed via nanogravimetry. Phys Rev Lett 100(10):105505. doi:10.1103/PhysRevLett.100.105505 CrossRef Phillips AB, Shivaram BS (2008) High capacity hydrogen absorption in transition metal–ethylene complexes observed via nanogravimetry. Phys Rev Lett 100(10):105505. doi:10.​1103/​PhysRevLett.​100.​105505 CrossRef

go back to reference Sun Q, Wang Q, Jena P, Kawazoe Y (2005) Clustering of Ti on a C60 surface and its effect on hydrogen storage. J Am Chem Soc 127(42):14582–14583. doi:10.1021/ja0550125 CrossRef Sun Q, Wang Q, Jena P, Kawazoe Y (2005) Clustering of Ti on a C60 surface and its effect on hydrogen storage. J Am Chem Soc 127(42):14582–14583. doi:10.​1021/​ja0550125 CrossRef

go back to reference Han SS, Goddard WA (2007) Lithium-doped metal-organic frameworks for reversible H2 storage at ambient temperature. J Am Chem Soc 129(27):8422–8423. doi:10.1021/ja072599+ CrossRef Han SS, Goddard WA (2007) Lithium-doped metal-organic frameworks for reversible H₂ storage at ambient temperature. J Am Chem Soc 129(27):8422–8423. doi:10.​1021/​ja072599+ CrossRef

go back to reference Lan J, Cao D, Wang W (2009) Li12Si60H60 fullerene composite: a promising hydrogen storage medium. ACS Nano 3(10):3294–3300. doi:10.1021/nn900842j CrossRef Lan J, Cao D, Wang W (2009) Li12Si60H60 fullerene composite: a promising hydrogen storage medium. ACS Nano 3(10):3294–3300. doi:10.​1021/​nn900842j CrossRef

go back to reference Geim AK, Novoselov KS (2007) The rise of graphene. Nat Mater 6(3):183–191. doi:10.1038/nmat1849 CrossRef Geim AK, Novoselov KS (2007) The rise of graphene. Nat Mater 6(3):183–191. doi:10.​1038/​nmat1849 CrossRef

go back to reference Novoselov KS, Geim AK, Morozov SV, Jiang D, Katsnelson MI, Grigorieva IV, Dubonos SV, Firsov AA (2005) Two-dimensional gas of massless Dirac fermions in graphene. Nature 438(7065):197–200. doi:10.1038/nature04233 CrossRef Novoselov KS, Geim AK, Morozov SV, Jiang D, Katsnelson MI, Grigorieva IV, Dubonos SV, Firsov AA (2005) Two-dimensional gas of massless Dirac fermions in graphene. Nature 438(7065):197–200. doi:10.​1038/​nature04233 CrossRef

go back to reference Novoselov KS, Jiang Z, Zhang Y, Morozov SV, Stormer HL, Zeitler U, Maan JC, Boebinger GS, Kim P, Geim AK (2007) Room-temperature quantum hall effect in graphene. Science 315(5817):1379–1379. doi:10.1126/science.1137201 CrossRef Novoselov KS, Jiang Z, Zhang Y, Morozov SV, Stormer HL, Zeitler U, Maan JC, Boebinger GS, Kim P, Geim AK (2007) Room-temperature quantum hall effect in graphene. Science 315(5817):1379–1379. doi:10.​1126/​science.​1137201 CrossRef

go back to reference Murugesan V, Hu J (2013) Exploring the interaction between lithium ion and defective graphene surface using dispersion corrected DFT studies. ECS Trans 53(10):23–32. doi:10.1149/05310.0023ecst CrossRef Murugesan V, Hu J (2013) Exploring the interaction between lithium ion and defective graphene surface using dispersion corrected DFT studies. ECS Trans 53(10):23–32. doi:10.​1149/​05310.​0023ecst CrossRef

go back to reference Schlapbach L, Zuttel A (2001) Hydrogen-storage materials for mobile applications. Nature 414(6861):353–358. doi:10.1038/35104634 CrossRef Schlapbach L, Zuttel A (2001) Hydrogen-storage materials for mobile applications. Nature 414(6861):353–358. doi:10.​1038/​35104634 CrossRef

go back to reference Winter M, Besenhard JO, Spahr ME, Novák P (1998) Insertion electrode materials for rechargeable lithium batteries. Adv Mater 10(10):725–763. doi:10.1002/(sici)1521-4095(199807)10:10<725:aid-adma725>3.0.co;2-z CrossRef Winter M, Besenhard JO, Spahr ME, Novák P (1998) Insertion electrode materials for rechargeable lithium batteries. Adv Mater 10(10):725–763. doi:10.​1002/​(sici)1521-4095(199807)10:​10<725:​aid-adma725>3.​0.​co;2-z CrossRef

go back to reference Kaskhedikar NA, Maier J (2009) Lithium storage in carbon nanostructures. Adv Mater 21(25–26):2664–2680. doi:10.1002/adma.200901079 CrossRef Kaskhedikar NA, Maier J (2009) Lithium storage in carbon nanostructures. Adv Mater 21(25–26):2664–2680. doi:10.​1002/​adma.​200901079 CrossRef

go back to reference Profeta G, Calandra M, Mauri F (2012) Phonon-mediated superconductivity in graphene by lithium deposition. Nat Phys 8(2):131–134. doi:10.1038/nphys2181 CrossRef Profeta G, Calandra M, Mauri F (2012) Phonon-mediated superconductivity in graphene by lithium deposition. Nat Phys 8(2):131–134. doi:10.​1038/​nphys2181 CrossRef

go back to reference Srinivasu K, Ghosh SK (2012) Graphyne and graphdiyne: promising materials for nanoelectronics and energy storage applications. J Phys Chem C 116(9):5951–5956. doi:10.1021/jp212181h CrossRef Srinivasu K, Ghosh SK (2012) Graphyne and graphdiyne: promising materials for nanoelectronics and energy storage applications. J Phys Chem C 116(9):5951–5956. doi:10.​1021/​jp212181h CrossRef

go back to reference Sun C, Searles DJ (2012) Lithium storage on graphdiyne predicted by DFT calculations. J Phys Chem C 116(50):26222–26226. doi:10.1021/jp309638z CrossRef Sun C, Searles DJ (2012) Lithium storage on graphdiyne predicted by DFT calculations. J Phys Chem C 116(50):26222–26226. doi:10.​1021/​jp309638z CrossRef

go back to reference Zhang H, Zhao M, He X, Wang Z, Zhang X, Liu X (2011) High mobility and high storage capacity of lithium in sp–sp2 hybridized carbon network: the case of graphyne. J Phys Chem C 115(17):8845–8850. doi:10.1021/jp201062m CrossRef Zhang H, Zhao M, He X, Wang Z, Zhang X, Liu X (2011) High mobility and high storage capacity of lithium in sp–sp² hybridized carbon network: the case of graphyne. J Phys Chem C 115(17):8845–8850. doi:10.​1021/​jp201062m CrossRef

go back to reference Chandra Shekar S, Swathi RS (2013) Rattling motion of alkali metal ions through the cavities of model compounds of graphyne and graphdiyne. J Phys Chem A 117(36):8632–8641. doi:10.1021/jp402896v CrossRef Chandra Shekar S, Swathi RS (2013) Rattling motion of alkali metal ions through the cavities of model compounds of graphyne and graphdiyne. J Phys Chem A 117(36):8632–8641. doi:10.​1021/​jp402896v CrossRef

go back to reference Wang H, Zhang C, Liu Z, Wang L, Han P, Xu H, Zhang K, Dong S, Yao J, Cui G (2011) Nitrogen-doped graphene nanosheets with excellent lithium storage properties. J Mater Chem 21(14):5430–5434. doi:10.1039/c1jm00049g CrossRef Wang H, Zhang C, Liu Z, Wang L, Han P, Xu H, Zhang K, Dong S, Yao J, Cui G (2011) Nitrogen-doped graphene nanosheets with excellent lithium storage properties. J Mater Chem 21(14):5430–5434. doi:10.​1039/​c1jm00049g CrossRef

go back to reference Yu Y-X (2013) Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium–ion batteries? Phys Chem Chem Phys 15(39):16819–16827. doi:10.1039/c3cp51689j CrossRef Yu Y-X (2013) Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium–ion batteries? Phys Chem Chem Phys 15(39):16819–16827. doi:10.​1039/​c3cp51689j CrossRef

go back to reference Ma C, Shao X, Cao D (2012) Nitrogen-doped graphene nanosheets as anode materials for lithium ion batteries: a first-principles study. J Mater Chem 22(18):8911–8915. doi:10.1039/c2jm00166g CrossRef Ma C, Shao X, Cao D (2012) Nitrogen-doped graphene nanosheets as anode materials for lithium ion batteries: a first-principles study. J Mater Chem 22(18):8911–8915. doi:10.​1039/​c2jm00166g CrossRef

go back to reference Mukhopadhyay I, Hoshino N, Kawasaki S, Okino F, Hsu WK, Touhara H (2002) Electrochemical Li insertion in B-doped multiwall carbon nanotubes. J Electrochem Soc 149(1):A39–A44CrossRef Mukhopadhyay I, Hoshino N, Kawasaki S, Okino F, Hsu WK, Touhara H (2002) Electrochemical Li insertion in B-doped multiwall carbon nanotubes. J Electrochem Soc 149(1):A39–A44CrossRef

go back to reference Zhou Z, Zhao J, Gao X, Chen Z, Yan J, von Ragué Schleyer P, Morinaga M (2005) Do composite single-walled nanotubes have enhanced capability for lithium storage? Chem Mater 17(5):992–1000. doi:10.1021/cm048746+ CrossRef Zhou Z, Zhao J, Gao X, Chen Z, Yan J, von Ragué Schleyer P, Morinaga M (2005) Do composite single-walled nanotubes have enhanced capability for lithium storage? Chem Mater 17(5):992–1000. doi:10.​1021/​cm048746+ CrossRef

go back to reference Lu R, Rao D, Meng Z, Zhang X, Xu G, Liu Y, Kan E, Xiao C, Deng K (2013) Boron-substituted graphyne as a versatile material with high storage capacities of Li and H2: a multiscale theoretical study. Phys Chem Chem Phys 15(38):16120–16126. doi:10.1039/c3cp52364k CrossRef Lu R, Rao D, Meng Z, Zhang X, Xu G, Liu Y, Kan E, Xiao C, Deng K (2013) Boron-substituted graphyne as a versatile material with high storage capacities of Li and H2: a multiscale theoretical study. Phys Chem Chem Phys 15(38):16120–16126. doi:10.​1039/​c3cp52364k CrossRef

go back to reference Aydinol MK, Kohan AF, Ceder G, Cho K, Joannopoulos J (1997) Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides. Phys Rev B 56(3):1354–1365. doi:10.1103/PhysRevB.56.1354 CrossRef Aydinol MK, Kohan AF, Ceder G, Cho K, Joannopoulos J (1997) Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides. Phys Rev B 56(3):1354–1365. doi:10.​1103/​PhysRevB.​56.​1354 CrossRef

go back to reference Chai J-D, Head-Gordon M (2008) Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys Chem Chem Phys 10(44):6615–6620. doi:10.1039/b810189b CrossRef Chai J-D, Head-Gordon M (2008) Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys Chem Chem Phys 10(44):6615–6620. doi:10.​1039/​b810189b CrossRef

go back to reference Umadevi D, Sastry GN (2011) Quantum mechanical study of physisorption of nucleobases on carbon materials: graphene versus carbon nanotubes. J Phys Chem Lett 2(13):1572–1576. doi:10.1021/jz200705w CrossRef Umadevi D, Sastry GN (2011) Quantum mechanical study of physisorption of nucleobases on carbon materials: graphene versus carbon nanotubes. J Phys Chem Lett 2(13):1572–1576. doi:10.​1021/​jz200705w CrossRef

go back to reference Maroulis G (1999) On the accurate theoretical determination of the static hyperpolarizability of trans-butadiene. J Chem Phys 111(2):583–591. doi:10.1063/1.479339 CrossRef Maroulis G (1999) On the accurate theoretical determination of the static hyperpolarizability of trans-butadiene. J Chem Phys 111(2):583–591. doi:10.​1063/​1.​479339 CrossRef

go back to reference Maroulis G, Xenides D, Hohm U, Loose A (2001) Dipole, dipole–quadrupole, and dipole–octopole polarizability of adamantane, C10H16, from refractive index measurements, depolarized collision-induced light scattering, conventional ab initio and density functional theory calculations. J Chem Phys 115(17):7957–7967. doi:10.1063/1.1410392 CrossRef Maroulis G, Xenides D, Hohm U, Loose A (2001) Dipole, dipole–quadrupole, and dipole–octopole polarizability of adamantane, C10H16, from refractive index measurements, depolarized collision-induced light scattering, conventional ab initio and density functional theory calculations. J Chem Phys 115(17):7957–7967. doi:10.​1063/​1.​1410392 CrossRef

go back to reference Karamanis P, Maroulis G (2011) An ab initio study of CX3-substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene. J Phys Org Chem 24(7):588–599. doi:10.1002/poc.1797 CrossRef Karamanis P, Maroulis G (2011) An ab initio study of CX3-substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene. J Phys Org Chem 24(7):588–599. doi:10.​1002/​poc.​1797 CrossRef

go back to reference Karamanis P, Maroulis G (2003) Single (C–C) and triple (C–C) bond-length dependence of the static electric polarizability and hyperpolarizability of H-C–C–C–C–H. Chem Phys Lett 376(3–4):403–410. doi:10.1016/S0009-2614(03)00784-X CrossRef Karamanis P, Maroulis G (2003) Single (C–C) and triple (C–C) bond-length dependence of the static electric polarizability and hyperpolarizability of H-C–C–C–C–H. Chem Phys Lett 376(3–4):403–410. doi:10.​1016/​S0009-2614(03)00784-X CrossRef

go back to reference Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark MJ, Heyd J, Brothers EN, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09. Gaussian Inc, Wallingford Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark MJ, Heyd J, Brothers EN, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09. Gaussian Inc, Wallingford

go back to reference Fonseca Guerra C, Snijders GJ, te Velde G, Baerends JE (1998) Towards an order-N DFT method. Theoret Chem Acc 99(6):391–403. doi:10.1007/s002140050353 Fonseca Guerra C, Snijders GJ, te Velde G, Baerends JE (1998) Towards an order-N DFT method. Theoret Chem Acc 99(6):391–403. doi:10.​1007/​s002140050353

go back to reference te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T (2001) Chemistry with ADF. J Comput Chem 22(9):931–967. doi:10.1002/jcc.1056 CrossRef te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T (2001) Chemistry with ADF. J Comput Chem 22(9):931–967. doi:10.​1002/​jcc.​1056 CrossRef

go back to reference Jiao Y, Du A, Hankel M, Zhu Z, Rudolph V, Smith SC (2011) Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification. Chem Commun 47(43):11843–11845. doi:10.1039/c1cc15129k CrossRef Jiao Y, Du A, Hankel M, Zhu Z, Rudolph V, Smith SC (2011) Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification. Chem Commun 47(43):11843–11845. doi:10.​1039/​c1cc15129k CrossRef

go back to reference Lazar P, Zboril R, Pumera M, Otyepka M (2014) Chemical nature of boron and nitrogen dopant atoms in graphene strongly influences its electronic properties. Phys Chem Chem Phys 16(27):14231–14235. doi:10.1039/c4cp01638f CrossRef Lazar P, Zboril R, Pumera M, Otyepka M (2014) Chemical nature of boron and nitrogen dopant atoms in graphene strongly influences its electronic properties. Phys Chem Chem Phys 16(27):14231–14235. doi:10.​1039/​c4cp01638f CrossRef

go back to reference Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33(5):580–592. doi:10.1002/jcc.22885 CrossRef Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33(5):580–592. doi:10.​1002/​jcc.​22885 CrossRef

go back to reference Murray JS, Politzer P (2011) The electrostatic potential: an overview. Wiley Interdiscip Rev Comput Mol Sci 1(2):153–163. doi:10.1002/wcms.19 CrossRef Murray JS, Politzer P (2011) The electrostatic potential: an overview. Wiley Interdiscip Rev Comput Mol Sci 1(2):153–163. doi:10.​1002/​wcms.​19 CrossRef

go back to reference Umadevi V, Mano Priya A, Senthilkumar L (2015) DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT). Comput Theor Chem 1068:149–159. doi:10.1016/j.comptc.2015.06.022 CrossRef Umadevi V, Mano Priya A, Senthilkumar L (2015) DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT). Comput Theor Chem 1068:149–159. doi:10.​1016/​j.​comptc.​2015.​06.​022 CrossRef

go back to reference Ferre-Vilaplana A (2008) Storage of hydrogen adsorbed on alkali metal doped single-layer all-carbon materials. J Phys Chem C 112(10):3998–4004. doi:10.1021/jp0768874 CrossRef Ferre-Vilaplana A (2008) Storage of hydrogen adsorbed on alkali metal doped single-layer all-carbon materials. J Phys Chem C 112(10):3998–4004. doi:10.​1021/​jp0768874 CrossRef