nach oben

Erschienen in:

15.02.2022 | Advanced Nanomaterials

NH₃ capture and detection by metal-decorated germanene: a DFT study

verfasst von: Akari Narayama Sosa, José Eduardo Santana, Álvaro Miranda, Luis Antonio Pérez, Alejandro Trejo, Fernando Salazar, Miguel Cruz-Irisson

Erschienen in: Journal of Materials Science | Ausgabe 18/2022

Einloggen

Aktivieren Sie unsere intelligente Suche, um passende Fachinhalte oder Patente zu finden.

search-config

KI-gestützte Suche

Aus

Abstract

We report an investigation of the adsorption of ammonia (NH₃) on pristine, alkali (Li, Na, K), alkaline earth (Mg, Ca), and transition metal (Sc, Pd, and Ag) decorated germanene using a first-principles approach based on density-functional theory (DFT). The most stable adsorption geometries, adsorption energies, and charge transfers of NH₃ adsorbed on pristine and metal-decorated germanene are thoroughly discussed. First, the NH₃ adsorption on pristine germanene was considered, and subsequently, the NH₃ adsorption on metal-decorated germanene was studied. Our calculations found that the NH₃ is weakly adsorbed on pristine germanene. All metals improved the adsorption properties of pristine germanene. In particular, Sc, Mg, and Li atoms showed significantly enhanced interactions between NH₃ and germanene. In general, the electronic and adsorption properties demonstrated that metal-decorated germanene is superior to pristine germanene for the adsorption of NH₃ molecules. Changes in the work function due to adsorption of NH₃ molecule on the metal-decorated germanene were also calculated. Adsorption energy and desorption time results show that Sc-decorated germanene could trap this dangerous molecule at room temperature.

Graphical abstract

Vorheriger Artikel Effect of calcination temperature on electrochemical performance of niobium oxides/carbon composites

Nächster Artikel Realization of sensible peak shift thermometry from multiple site occupied Eu3+ ions in magnetically frustrated SrGd2O4

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

über 102.000 Bücher
über 537 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Finance + Banking
Management + Führung
Marketing + Vertrieb
Maschinenbau + Werkstoffe
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 390 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Maschinenbau + Werkstoffe

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Donarelli M, Ottaviano L (2018) 2D materials for gas sensing applications: a review on graphene oxide, MoS₂, WS₂ and phosphorene. Sensors 18(11):3638. https://doi.org/10.3390/s18113638CrossRef

Novoselov KS, Geim AK et al (2004) Electric field effect in atomically thin carbon films. Science 306(5696):666–669. https://doi.org/10.1126/science.1102896CrossRef

Carvalho A, Wang M et al (2016) Phosphorene: from theory to applications. Nat Rev Mater 1(11):1–16. https://doi.org/10.1038/natrevmats.2016.61CrossRef

Zhu F-f, Chen W-j et al (2015) Epitaxial growth of two-dimensional stanene. Nat Mater 14(10):1020–1025. https://doi.org/10.1038/nmat4384CrossRef

Lalmi B, Oughaddou H et al (2010) Epitaxial growth of a silicene sheet. Appl Phys Lett 97(22):223109. https://doi.org/10.1063/1.3524215CrossRef

Acun A, Zhang L et al (2015) Germanene: the germanium analogue of graphene. J Phys: Condens Matter 27(44):443002. https://doi.org/10.1088/0953-8984/27/44/443002CrossRef

Yankowitz M, Ma Q et al (2019) van der Waals heterostructures combining graphene and hexagonal boron nitride. Nat Rev Phys 1(2):112–125. https://doi.org/10.1038/s42254-018-0016-0CrossRef

Zhu J, Xiao P et al (2014) Graphitic carbon nitride: synthesis, properties, and applications in catalysis. ACS Appl Mater Interfaces 6(19):16449–16465. https://doi.org/10.1021/am502925jCrossRef

Sosa AN, Cid BJ et al (2021) Light metal functionalized two-dimensional siligene for high capacity hydrogen storage: DFT study. Int J Hydrog Energy 46(57):29348–29360. https://doi.org/10.1016/j.ijhydene.2020.10.175CrossRef

10.

Arellano LG, de Santiago F et al (2021) Hydrogen storage capacities of alkali and alkaline-earth metal atoms on SiC monolayer: a first-principles study. Int J Hydrog Energy 46(38):20266–20279. https://doi.org/10.1016/j.ijhydene.2020.03.078CrossRef

11.

Arellano LG, De Santiago F et al (2021) Ab initio study of hydrogen storage on metal-decorated GeC monolayers. Int J Hydrog Energy. https://doi.org/10.1016/j.ijhydene.2021.04.135CrossRef

12.

Marcos-Viquez AL, Miranda Á et al (2021) Tin carbide monolayers as potential gas sensors. Mater Lett 294:129751. https://doi.org/10.1016/j.matlet.2021.129751CrossRef

13.

Zhang X, Lai Z et al (2016) Solution-processed two-dimensional MoS₂ nanosheets: preparation, hybridization, and applications. Angew Chem Int Ed 55(31):8816–8838. https://doi.org/10.1002/anie.201509933CrossRef

14.

Rohaizad N, Mayorga-Martinez CC et al (2021) Two-dimensional materials in biomedical, biosensing and sensing applications. Chem Soc Rev. https://doi.org/10.1039/D0CS00150CCrossRef

15.

Li Y, Li Y-L et al (2017) Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective. Catal Sci Technol 7(3):545–559. https://doi.org/10.1039/C6CY02178FCrossRef

16.

Glavin NR, Rao R et al (2020) Emerging applications of elemental 2D materials. Adv Mater 32(7):1904302. https://doi.org/10.1002/adma.201904302CrossRef

17.

Yang S, Jiang C et al (2017) Gas sensing in 2D materials. Appl Phys Rev 4(2):021304. https://doi.org/10.1063/1.4983310CrossRef

18.

Bag A, Lee N-E (2019) Gas sensing with heterostructures based on two-dimensional nanostructured materials: a review. J Mater Chem C 7(43):13367–13383. https://doi.org/10.1039/C9TC04132JCrossRef

19.

Gupta SK, Singh D et al (2016) Germanene: a new electronic gas sensing material. RSC Adv 6(104):102264–102271. https://doi.org/10.1039/C6RA11890ACrossRef

20.

Song Z, Ang WL et al (2021) Functionalized germanene-based nanomaterials for the detection of single nucleotide polymorphism. ACS Appl Nano Mater. https://doi.org/10.1021/acsanm.1c00606CrossRef

21.

Pang Q, Li L et al (2017) Tuning the electronic and magnetic properties of germanene by surface adsorption of small nitrogen-based molecules. Physica E 88:237–242. https://doi.org/10.1016/j.physe.2017.01.018CrossRef

22.

Ni Z, Liu Q et al (2012) Tunable bandgap in silicene and germanene. Nano Lett 12(1):113–118. https://doi.org/10.1021/nl203065eCrossRef

23.

Ye X-S, Shao Z-G et al (2014) Intrinsic carrier mobility of germanene is larger than graphene’s: first-principle calculations. RSC Adv 4(41):21216–21220. https://doi.org/10.1039/C4RA01802HCrossRef

24.

Xia W, Hu W et al (2014) A first-principles study of gas adsorption on germanene. Phys Chem Chem Phys 16(41):22495–22498. https://doi.org/10.1039/C4CP03292FCrossRef

25.

Luo M, Xu Y (2018) Ab initio study of electronic and magnetic properties of germanene with different nonmagnetic metal adatoms. J Supercond Novel Magn 31(10):3193–3199. https://doi.org/10.1007/s10948-018-4578-yCrossRef

26.

Pang Q, Zhang C-l et al (2014) Adsorption of alkali metal atoms on germanene: a first-principles study. Appl Surf Sci 314:15–20. https://doi.org/10.1016/j.apsusc.2014.06.138CrossRef

27.

Rojas KIM, Al Rey CV et al (2018) Ca and K decorated germanene as hydrogen storage: an ab initio study. Int J Hydrog Energy 43(9):4393–4400. https://doi.org/10.1016/j.ijhydene.2018.01.071CrossRef

28.

Sosa AN, de Santiago F et al (2021) Alkali and transition metal atom-functionalized germanene for hydrogen storage: A DFT investigation. Int J Hydrog Energy 46(38):20245–20256. https://doi.org/10.1016/j.ijhydene.2020.04.129CrossRef

29.

Liu N, Bo G et al (2019) Recent progress on germanene and functionalized germanene: preparation, characterizations, applications, and challenges. Small 15(32):1805147. https://doi.org/10.1002/smll.201805147CrossRef

30.

Qin Z, Pan J et al (2017) Direct evidence of Dirac signature in bilayer germanene islands on Cu (111). Adv Mater 29(13):1606046. https://doi.org/10.1002/adma.201606046CrossRef

31.

Zhuang J, Liu C et al (2018) Dirac signature in germanene on semiconducting substrate. Adv Sci 5(7):1800207. https://doi.org/10.1002/advs.201800207CrossRef

32.

Zhuang J, Gao N et al (2017) Cooperative electron–phonon coupling and buckled structure in germanene on Au (111). ACS Nano 11(4):3553–3559. https://doi.org/10.1021/acsnano.7b00687CrossRef

33.

Li L, Sz Lu et al (2014) Buckled germanene formation on Pt (111). Adv Mater 26(28):4820–4824. https://doi.org/10.1002/adma.201400909CrossRef

34.

Endo S, Kubo O et al (2017) Germanene on Al (111) grown at nearly room temperature. Appl Phys Express 11(1):015502. https://doi.org/10.7567/apex.11.015502CrossRef

35.

Zhang L, Bampoulis P et al (2016) Erratum: structural and electronic properties of germanene on MoS. Phys Rev Lett 117(5):059902. https://doi.org/10.1103/PhysRevLett.117.059902CrossRef

36.

d’Acapito F, Torrengo S et al (2016) Evidence for Germanene growth on epitaxial hexagonal (h)-AlN on Ag (1 1 1). J Phys: Condens Matter 28(4):045002. https://doi.org/10.1088/0953-8984/28/4/045002CrossRef

37.

Xu K, Liao N et al (2020) Adsorption and diffusion behaviors of H₂, H₂S, NH₃, CO and H₂O gases molecules on MoO₃ monolayer: A DFT study. Phys Lett A 384(21):126533. https://doi.org/10.1016/j.physleta.2020.126533CrossRef

38.

Qu Y, Ding J et al (2020) Adsorption of CO, NO, and NH₃ on ZnO monolayer decorated with noble metal (Ag, Au). Appl Surf Sci 508:145202. https://doi.org/10.1016/j.apsusc.2019.145202CrossRef

39.

Lv Y, Wang Y et al (2021) Adsorption of NH₃ and NO₂ molecules on the carbon doped C₃N monolayer: a first principles study. Comput Theor Chem 1195:113075. https://doi.org/10.1016/j.comptc.2020.113075CrossRef

40.

Mofidi F, Reisi-Vanani A (2020) Investigation of the electronic and structural properties of graphyne oxide toward CO, CO₂ and NH₃ adsorption: a DFT and MD study. Appl Surf Sci 507:145134. https://doi.org/10.1016/j.apsusc.2019.145134CrossRef

41.

Srivastava P, Jaiswal NK (2020) First-principles investigation of CO₂ and NH₃ adsorption on antimonene nanoribbons. Mater Today: Proc 28:65–69. https://doi.org/10.1016/j.matpr.2020.01.293CrossRef

42.

Chandiramouli R, Nagarajan V (2016) Adsorption studies of NH₃ molecules on functionalized germanene nanosheet–a DFT study. Chem Phys Lett 665:22–30. https://doi.org/10.1016/j.cplett.2016.10.048CrossRef

43.

Fang D, Li D et al (2019) Experimental and DFT study of the adsorption and activation of NH₃ and NO on Mn-based spinels supported on TiO₂ catalysts for SCR of NOx. Comput Mater Sci 160:374–381. https://doi.org/10.1016/j.commatsci.2019.01.025CrossRef

44.

Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136(3B):B864–B871. https://doi.org/10.1103/PhysRev.136.B864CrossRef

45.

Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140(4A):A1133–A1138. https://doi.org/10.1103/PhysRev.140.A1133CrossRef

46.

Soler JM, Artacho E et al (2002) The SIESTA method for ab initio order-Nmaterials simulation. J Phys: Condens Matter 14(11):2745–2779. https://doi.org/10.1088/0953-8984/14/11/302CrossRef

47.

Perdew JP, Burke K et al (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865CrossRef

48.

Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27(15):1787–1799. https://doi.org/10.1002/jcc.20495CrossRef

49.

Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13(12):5188–5192. https://doi.org/10.1103/PhysRevB.13.5188CrossRef

50.

Momma K, Izumi F (2011) VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J Appl Crystallogr 44(6):1272–1276. https://doi.org/10.1107/S0021889811038970CrossRef

51.

Şahin H, Cahangirov S et al (2009) Monolayer honeycomb structures of group-IV elements and III-V binary compounds: first-principles calculations. Phys Rev B 80(15):155453. https://doi.org/10.1103/PhysRevB.80.155453CrossRef

52.

de Santiago F, Santana JE et al (2019) Quasi-one-dimensional silicon nanostructures for gas molecule adsorption: a DFT investigation. Appl Surf Sci 475:278–284. https://doi.org/10.1016/j.apsusc.2018.12.258CrossRef

53.

van Duijneveldt FB, de Duijneveldt-van R, Jeanne GCM et al (1994) State of the art in counterpoise theory. Chem Rev 94(7):1873–1885. https://doi.org/10.1021/cr00031a007CrossRef

54.

Fonseca Guerra C, Handgraaf JW et al (2004) Voronoi deformation density (VDD) charges: assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. J Comput Chem 25(2):189–210. https://doi.org/10.1002/jcc.10351CrossRef

55.

Fiedorow RM, Chahar B et al (1978) The sintering of supported metal catalysts: II. Comparison of sintering rates of supported Pt Ir and Rh catalysts in hydrogen and oxygen. J Catal 51(2):193–202. https://doi.org/10.1016/0021-9517(78)90293-2CrossRef

56.

Figueroba A, Kovács G et al (2016) Towards stable single-atom catalysts: strong binding of atomically dispersed transition metals on the surface of nanostructured ceria. Catal Sci Technol 6(18):6806–6813. https://doi.org/10.1039/C6CY00294CCrossRef

57.

O’Connor NJ, Jonayat A et al (2018) Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning. Nat Catal 1(7):531–539. https://doi.org/10.1038/s41929-018-0094-5CrossRef

58.

Su YQ, Zhang L et al (2020) Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics. npj Comput Mater 6(1):1–7. https://doi.org/10.1038/s41524-020-00411-6CrossRef

59.

Bertocchi M, Amato M et al (2017) Tuning the work function of Si(100) Surface by halogen absorption: a DFT study. Phys Status Solidi 14(12):1700193. https://doi.org/10.1002/pssc.201700193CrossRef

60.

Singh-Miller NE, Marzari N (2009) Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles. Phys Rev B 80(23):235407. https://doi.org/10.1103/PhysRevB.80.235407CrossRef

61.

Chen X, Yang Q et al (2016) The electronic and optical properties of novel germanene and antimonene heterostructures. J Mater Chem C 4(23):5434–5441. https://doi.org/10.1039/C6TC01141ACrossRef

62.

Luo H, Zhang L et al (2021) NH₃, PH₃ and AsH₃ adsorption on alkaline earth metal (Be-Sr) doped graphenes: Insights from DFT calculations. Appl Surf Sci 537:147542. https://doi.org/10.1016/j.apsusc.2020.147542CrossRef

63.

Yong Y, Cui H et al (2019) C₂N monolayer as NH₃ and NO sensors: a DFT study. Appl Surf Sci 487:488–495. https://doi.org/10.1016/j.apsusc.2019.05.040CrossRef

64.

Yong Y, Ren F et al (2021) Highly enhanced NH₃-sensing performance of BC₆N monolayer with single vacancy and Stone-Wales defects: a DFT study. Appl Surf Sci 551:149383. https://doi.org/10.1016/j.apsusc.2021.149383CrossRef

65.

Bohrer FI, Colesniuc CN et al (2009) Comparative gas sensing in cobalt, nickel, copper, zinc, and metal-free phthalocyanine chemiresistors. J Am Chem Soc 131(2):478–485. https://doi.org/10.1021/ja803531rCrossRef

66.

Knopf DA, Ammann M (2021) Adsorption and desorption equilibria from statistical thermodynamics and rates from transition state theory. Atmos Chem Phys 21(20):15725–15753. https://doi.org/10.5194/acp-21-15725-2021CrossRef

67.

Kolasinski KW (2012) Surface science foundations of catalysis and nanoscience. Wiley, HobokenCrossRef

68.

Popa I, Fernández JM et al (2011) Direct quantification of the attempt frequency determining the mechanical unfolding of ubiquitin protein. J Biol Chem 286(36):31072–31079. https://doi.org/10.1074/jbc.M111.264093CrossRef

69.

Aasi A, Mehdi Aghaei S et al (2021) Outstanding performance of transition-metal-decorated single-layer graphene-like BC₆N nanosheets for disease biomarker detection in human breath. ACS Omega 6(7):4696–4707. https://doi.org/10.1021/acsomega.0c05495CrossRef

70.

de Santiago F, Trejo A et al (2017) Band-gap engineering of halogenated silicon nanowires through molecular doping. J Mol Model 23(11):1–7. https://doi.org/10.1007/s00894-017-3484-8CrossRef

Titel: NH3 capture and detection by metal-decorated germanene: a DFT study
verfasst von: Akari Narayama Sosa
José Eduardo Santana
Álvaro Miranda
Luis Antonio Pérez
Alejandro Trejo
Fernando Salazar
Miguel Cruz-Irisson
Publikationsdatum: 15.02.2022
Verlag: Springer US
Erschienen in: Journal of Materials Science / Ausgabe 18/2022
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-022-06955-w

Premium Partner

Marktübersichten

Die im Laufe eines Jahres in der „adhäsion“ veröffentlichten Marktübersichten helfen Anwendern verschiedenster Branchen, sich einen gezielten Überblick über Lieferantenangebote zu verschaffen.

Zur Marktübersicht

Springer Professional

Abstract

Graphical abstract

Bitte loggen Sie sich ein, um Zugang zu Ihrer Lizenz zu erhalten.

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Springer Professional "Technik"

Weitere Artikel der Ausgabe 18/2022

Non-linear response under terahertz radiation of an asymmetric Ga1−xAlxAs/GaAs/Ga1−yAlyAs V-groove nanowire confining a singly-ionized double donor

SnSe:Kx intermetallic thermoelectric polycrystals prepared by arc-melting

Green preparation and characterization of silver nanocolloids used as antibacterial material in soap

Adsorption of diatomic gas molecules on transition-metal-decorated GeC monolayers

Dynamic mechanical behavior and microstructural evolution of additively manufactured 316L stainless steel

NIR-OLED structures based on lanthanide coordination compounds: synthesis and luminescent properties

Premium Partner

Marktübersichten