Methane adsorption characteristics on β-Ga2O3 nanostructures: DFT investigation
Source abstract
Abstract
Abstract The electronic properties, structural stability and adsorption properties of methane on pristine, Sn, Cu and N substituted β-Ga2O3 nanostructures are successfully investigated through density functional theory with B3LYP/LanL2DZ basis set. The structural stability of β-Ga2O3 nanostructures is described in terms of formation energy. The electronic properties of pristine, Sn, Cu and N substituted β-Ga2O3 nanostructures are discussed with electron affinity, HOMO–LUMO gap and ionization potential. Dipole moment and point symmetry of pristine, Sn, Cu and N substituted β-Ga2O3 nanostructures are also discussed. The adsorption properties of CH4 on β-Ga2O3 materials are studied and the suitable adsorption sites are reported. The important parameters such as energy gap, adsorbed energy, Mulliken population and average energy gap variation are used to identify the prominent site of CH4 adsorption on β-Ga2O3 base material. β-Ga2O3 nanostructure can be tailored with proper substitution impurity to improve the adsorption characteristics of methane on β-Ga2O3 nanostructures in mixed gas atmosphere.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Ga2O3 and related materials · ZnO doping and properties · Advanced Photocatalysis Techniques
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (49)
Show source-provided references
1. Comparison of two standard test methods for determining explosion limits of gases at atmospheric conditions10.1016/S0304-3894(99)00163-6 ↗
2. Ga2O3 and GaN semiconductor hollow spheres10.1002/anie.200353212 ↗
3. Selectivity in high-temperature operated semiconductor gas-sensors10.1016/S0925-4005(98)00271-8 ↗
4. Enhancement of selectivity and conductivity of semiconducting Ga2O3 gas sensors by doping with SnO210.1016/S0925-4005(98)00094-X ↗
5. Oxygen sensing at high temperatures using Ga2O3 films10.1016/j.tsf.2005.03.001 ↗
6. Hydrogen sensitive Ga2O3 schottky diode sensor based on SiC10.1016/j.snb.2003.12.028 ↗
7. Preparation and photoluminescence properties of Eu-doped α- and β-Ga2O3 phosphors10.1016/j.ssc.2006.09.046 ↗
8. Frontier of transparent oxide semiconductors10.1016/S0038-1101(03)00208-9 ↗
9. Dielectric properties of electron-beam deposited Ga2O3 films10.1063/1.111452 ↗
10. A selective, temperature compensated O2 sensor based on Ga2O3 thin films10.1016/S0925-4005(99)00326-3 ↗
11. Ga2O3 thin film for oxygen gas sensor at high temperature10.1016/S0169-4332(01)00080-0 ↗
12. H2-inudced changes in electrical conductance of β-Ga2O3 thin film system10.1007/BF00324340 ↗
13. CO-sensor for domestic use based on high temperature stable Ga2O3 thin films10.1016/S0925-4005(97)00334-1 ↗
14. Detection of CO and O2 using tin oxide nanowire sensor10.1002/adma.200304889 ↗
15. A highly sensitive and fast-responding SnO2 sensor fabricated by combustion chemical vapor deposition10.1021/cm050451o ↗
16. Photochemical sensing of NO2 with SnO2 nanoribbon nanosensors at room temperature10.1002/1521-3757(20020703)114:13<2511::AID-ANGE2511>3.0.CO;2-N ↗
17. The preparation and high photon-sensing properties of fluorinated tin dioxide nanowires10.1149/1.3223984 ↗
18. A room temperature nitric oxide sensor actualized from Ru-doped SnO2 nanowires10.1016/j.snb.2004.12.073 ↗
19. Ga2O3 nanowires prepared by physical evaporation10.1016/S0038-1098(99)00015-0 ↗
20. β-Ga2O3 nanowires synthesized from milled GaN powders10.1063/1.1435073 ↗
21. Nanowires, nanobelts and related nanostructures of Ga2O310.1016/S0009-2614(01)01372-0 ↗
22. Synthesis, Raman scattering and defects of β-Ga2O3 nanorods10.1063/1.1507835 ↗
23. Silica-assisted catalytic growth of oxide and nitride nanowires10.1016/S0009-2614(00)01326-9 ↗
24. Gold-nanotube membranes for the oxidation of CO at gas–water interfaces10.1002/ange.200353238 ↗
25. Hybridization modulated ion fluxes through peptide-nucleic-acid-functionalized gold nanotubes. A new approach to quantitative label-free DNA analysis10.1021/nl0705438 ↗
26. Helical gold nanotube synthesized at 150K10.1103/PhysRevLett.91.205503 ↗
27. Fabrication and CO gas-sensing properties of Pt-functionalized Ga2O3 nanowires10.1016/j.ceramint.2011.12.072 ↗
28. A selective CH4, sensor using semiconducting Ga2O3 thin films based on temperature switching of multigas reactions10.1016/0925-4005(95)85118-6 ↗
29. First-principles study on electronic structure and optical properties of Sn-doped β-Ga2O310.1016/j.physb.2010.06.024 ↗
30. High sensing response of β-Ga2O3 thin film towards ammonia vapours: influencing factors at room temperature10.1016/j.snb.2014.01.025 ↗
31. Electronic structure and magnetic interactions in Ni-doped β-Ga2O3 from first-principles calculations10.1016/j.scriptamat.2009.05.002 ↗
32. Electronic structure and magnetic interactions in Zn-doped β-Ga2O3 from first-principles calculations10.1016/j.commatsci.2014.02.020 ↗
33. First-principles study on electronic structure and optical properties of Cu-doped β-Ga2O310.1016/j.physb.2013.11.024 ↗
34. Computational study on CH…π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene10.1007/s00894-012-1729-0 ↗
35. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian, Inc., Wallingford, CT, 2009.
36. Density-functional exchange-energy approximation with correct asymptotic behavior10.1103/PhysRevA.38.3098 ↗
37. Density-functional thermochemistry. III. The role of exact exchange10.1063/1.464304 ↗
38. A library for package independent computational chemistry algorithms10.1002/jcc.20823 ↗
39. Influence of fluorine substitution on the properties of CdO nanocluster: a DFT approach10.1007/s11224-013-0302-5 ↗
40. A DFT study on the structural and electronic properties of ZnTe nanoclusters10.1051/epjap/2013130013 ↗
41. Investigation on the structural stability and electronic properties of InSb nanostructures – a DFT approach10.1016/j.aej.2014.03.008 ↗
42. TeO2 nanostructures as a NO2 sensor: DFT investigation10.1016/j.comptc.2014.09.009 ↗
43. Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study10.1016/j.spmi.2013.04.005 ↗
44. Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes10.1007/s11224-012-0047-6 ↗
45. DFT investigation of formaldehyde adsorption characteristics on MgO nanotube10.1007/s10904-014-0095-z ↗
46. NiO nanocone as a CO sensor: DFT investigation10.1007/s11224-014-0451-1 ↗
47. Capture of carbon dioxide by a nanosized tube of BeO: a DFT study10.1007/s11224-013-0307-0 ↗
48. DFT studies of Si- and Al-doping effects on the acetone sensing properties of BC3 graphene10.1080/00268976.2013.783720 ↗
49. DFT investigation on structural stability, electronic properties and CO adsorption characteristics on anatase and rutile TiO2 nanostructures10.1016/j.ceramint.2014.07.046 ↗