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Volumn 343, Issue , 2015, Pages 121-127

A first-principles study on gas sensing properties of graphene and Pd-doped graphene

Author keywords

Gas sensitivity Pd doped graphene Density functional theory

Indexed keywords

ADSORPTION; CHARGE TRANSFER; CHEMICAL DETECTION; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; GAS DETECTORS; GASES; GRAPHENE; MAGNETIC MOMENTS; MOLECULES; NITROGEN OXIDES; PALLADIUM;

EID: 84928796991     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2015.03.068     Document Type: Article
Times cited : (249)

References (47)
  • 4
  • 12
    • 84897119546 scopus 로고    scopus 로고
    • Adsorption of HCN on reduced graphene oxides: A first principles study
    • M. Zhao, F. Yang, Y. Xue, D. Xiao, and Y. Guo Adsorption of HCN on reduced graphene oxides: a first principles study J. Mol. Model. 20 2014 2214
    • (2014) J. Mol. Model. , vol.20 , pp. 2214
    • Zhao, M.1    Yang, F.2    Xue, Y.3    Xiao, D.4    Guo, Y.5
  • 13
    • 80052149095 scopus 로고    scopus 로고
    • Adsorption of gas molecules on transition metal embedded graphene: A search for high performance graphene-based catalysts and gas sensors
    • M. Zhou, Y.H. Lu, Y.Q. Cai, C. Zhang, and Y.P. Feng Adsorption of gas molecules on transition metal embedded graphene: a search for high performance graphene-based catalysts and gas sensors Nanotechnology 22 2011 385502
    • (2011) Nanotechnology , vol.22 , pp. 385502
    • Zhou, M.1    Lu, Y.H.2    Cai, Y.Q.3    Zhang, C.4    Feng, Y.P.5
  • 14
    • 77955374079 scopus 로고    scopus 로고
    • Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties
    • J.Y. Dai, and J.M. Yuan Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties Phys. Rev. B 81 2010 165414
    • (2010) Phys. Rev. B , vol.81 , pp. 165414
    • Dai, J.Y.1    Yuan, J.M.2
  • 15
    • 71949129631 scopus 로고    scopus 로고
    • Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study
    • J.Y. Dai, J.M. Yuan, and P. Giannozzi Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study Appl. Phys. Lett. 95 2009 232105
    • (2009) Appl. Phys. Lett. , vol.95 , pp. 232105
    • Dai, J.Y.1    Yuan, J.M.2    Giannozzi, P.3
  • 16
    • 84878522343 scopus 로고    scopus 로고
    • Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: A first-principles study
    • S. Li, G.D. Chen, H.G. Ye, Y.L. Wu, Z.J. Qiao, Y.Z. Zhu, and H.B. Niu Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study Eur. Phys. J. B 86 2013 54
    • (2013) Eur. Phys. J. B , vol.86 , pp. 54
    • Li, S.1    Chen, G.D.2    Ye, H.G.3    Wu, Y.L.4    Qiao, Z.J.5    Zhu, Y.Z.6    Niu, H.B.7
  • 17
    • 84874109052 scopus 로고    scopus 로고
    • Facile synthesis of triangular shaped palladium nanoparticles decorated nitrogen doped graphene and their catalytic study for renewable energy applications
    • B.P. Vinayan, K. Sethupathi, and S. Ramaprabhu Facile synthesis of triangular shaped palladium nanoparticles decorated nitrogen doped graphene and their catalytic study for renewable energy applications Int. J. Hydrogen Energy 38 2013 2240 2250
    • (2013) Int. J. Hydrogen Energy , vol.38 , pp. 2240-2250
    • Vinayan, B.P.1    Sethupathi, K.2    Ramaprabhu, S.3
  • 18
    • 78650828578 scopus 로고    scopus 로고
    • Palladium atoms and its dimers adsorbed on graphene: First-principles study
    • R. Thapa, D. Sen, M.K. Mitra, and K.K. Chattopadhyay Palladium atoms and its dimers adsorbed on graphene: First-principles study Physica B 406 2011 368 373
    • (2011) Physica B , vol.406 , pp. 368-373
    • Thapa, R.1    Sen, D.2    Mitra, M.K.3    Chattopadhyay, K.K.4
  • 19
    • 72049100922 scopus 로고    scopus 로고
    • First-principles study of Pd-decorated carbon nanotube for hydrogen storage
    • H. Xiao, S.H. Li, and J.X. Cao First-principles study of Pd-decorated carbon nanotube for hydrogen storage Chem. Phys. Lett. 483 2009 111 114
    • (2009) Chem. Phys. Lett. , vol.483 , pp. 111-114
    • Xiao, H.1    Li, S.H.2    Cao, J.X.3
  • 20
    • 84873739983 scopus 로고    scopus 로고
    • Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study
    • D. Sen, R. Thapa, and K.K. Chattopadhyay Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study Int. J. Hydrogen Energy 38 2013 3041 3049
    • (2013) Int. J. Hydrogen Energy , vol.38 , pp. 3041-3049
    • Sen, D.1    Thapa, R.2    Chattopadhyay, K.K.3
  • 21
    • 27744460065 scopus 로고
    • Ab initio molecular-dynamics simulation of the liquid metal-amorphous semiconductor transition in germanium
    • G. Kresse, and J. Hafner Ab initio molecular-dynamics simulation of the liquid metal-amorphous semiconductor transition in germanium Phys. Rev. B 49 1994 14251 14269
    • (1994) Phys. Rev. B , vol.49 , pp. 14251-14269
    • Kresse, G.1    Hafner, J.2
  • 22
    • 0030190741 scopus 로고    scopus 로고
    • Ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • G. Kresse, and J. Furthmüller Ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 1996 15 20
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-20
    • Kresse, G.1    Furthmüller, J.2
  • 23
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 54 1996 11169 11186
    • (1996) Phys. Rev. B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 24
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • G. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1999 1758 1775
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 25
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • J.P. Perdew, S. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865 3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, S.2    Ernzerhof, M.3
  • 27
    • 6944251055 scopus 로고
    • Note on an approximation treatment for many-electron systems
    • C.H.R. Moller, and M.S. Plesset Note on an approximation treatment for many-electron systems Phys. Rev. 46 1934 618
    • (1934) Phys. Rev. , vol.46 , pp. 618
    • Moller, C.H.R.1    Plesset, M.S.2
  • 29
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • S. Grimme Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comp. Chem. 27 2006 1787 1791
    • (2006) J. Comp. Chem. , vol.27 , pp. 1787-1791
    • Grimme, S.1
  • 30
    • 1842816907 scopus 로고
    • Special points for Brillouin-Zone integrations
    • H.J. Monkhorst, J.D. Pack, and J.D. Pack Special points for Brillouin-Zone integrations Phys. Rev. B 13 1976 5188 5192
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2    Pack, J.D.3
  • 32
    • 77955374079 scopus 로고    scopus 로고
    • Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties
    • J. Dai, and J. Yuan Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties Phys. Rev. B 81 2010 165414
    • (2010) Phys. Rev. B , vol.81 , pp. 165414
    • Dai, J.1    Yuan, J.2
  • 33
    • 36449002758 scopus 로고
    • Comparison of local density and Hartree-Fock calculations of molecular polarizabilities and hyperpolarizabilities
    • J.G. Guan, P. Duffy, J.T. Carter, D.P. Chong, K.C. Casida, M.E. Casida, and M. Wrinn Comparison of local density and Hartree-Fock calculations of molecular polarizabilities and hyperpolarizabilities J. Chem. Phys. 98 1993 4753
    • (1993) J. Chem. Phys. , vol.98 , pp. 4753
    • Guan, J.G.1    Duffy, P.2    Carter, J.T.3    Chong, D.P.4    Casida, K.C.5    Casida, M.E.6    Wrinn, M.7
  • 34
    • 33344465646 scopus 로고    scopus 로고
    • Trends in sticking and adsorption of diatomic molecules on the Al (111) surface
    • A. Hellman, B. Razaznejad, and B.I. Lundqvist Trends in sticking and adsorption of diatomic molecules on the Al (111) surface Phys. Rev. B 71 2005 205424
    • (2005) Phys. Rev. B , vol.71 , pp. 205424
    • Hellman, A.1    Razaznejad, B.2    Lundqvist, B.I.3
  • 37
    • 84893009645 scopus 로고    scopus 로고
    • A DFT investigation of CO adsorption on VIIIB transition metal-doped graphene sheets
    • B. Wanno, and C. Tabtimsai A DFT investigation of CO adsorption on VIIIB transition metal-doped graphene sheets Superlattices Microstruct. 67 2014 110 117
    • (2014) Superlattices Microstruct. , vol.67 , pp. 110-117
    • Wanno, B.1    Tabtimsai, C.2
  • 39
    • 84875366350 scopus 로고    scopus 로고
    • Effect of nitrogen induced defects in Li dispersed graphene on hydrogen storage
    • S. Lee, M. Lee, H. Choi, D.S. Yoo, and Y.C. Chung Effect of nitrogen induced defects in Li dispersed graphene on hydrogen storage Int. J. Hydrogen Energy 38 2013 4611 4617
    • (2013) Int. J. Hydrogen Energy , vol.38 , pp. 4611-4617
    • Lee, S.1    Lee, M.2    Choi, H.3    Yoo, D.S.4    Chung, Y.C.5
  • 40
    • 65549101628 scopus 로고    scopus 로고
    • Improving gas sensing properties of graphene by introducing dopants and defects: A first-principles study
    • Y.H. Zhang, Y.B. Chen, K.G. Zhou, C.H. Liu, J. Zeng, H.L. Zhang, and Y. Peng Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study Nanotechnology 20 2009 185504
    • (2009) Nanotechnology , vol.20 , pp. 185504
    • Zhang, Y.H.1    Chen, Y.B.2    Zhou, K.G.3    Liu, C.H.4    Zeng, J.5    Zhang, H.L.6    Peng, Y.7
  • 42
    • 84871936996 scopus 로고    scopus 로고
    • Response of Si- and Al-doped graphenes toward HCN: A computational study
    • S.F. Rastegar, A.A. Peyghan, and N.L. Hadipour Response of Si- and Al-doped graphenes toward HCN: A computational study Appl. Surf. Sci. 265 2013 412 417
    • (2013) Appl. Surf. Sci. , vol.265 , pp. 412-417
    • Rastegar, S.F.1    Peyghan, A.A.2    Hadipour, N.L.3
  • 43
    • 25544479230 scopus 로고
    • Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
    • M.S. Hybertsen, and S.G. Louie Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Phys. Rev. B 34 1986 5390 5413
    • (1986) Phys. Rev. B , vol.34 , pp. 5390-5413
    • Hybertsen, M.S.1    Louie, S.G.2
  • 44
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid functionals based on a screened Coulomb potential
    • J. Heyd, G.E. Scuseria, and M. Ernzerhof Hybrid functionals based on a screened Coulomb potential J. Chem. Phys. 118 2003 8207 8215
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 45
    • 3242884626 scopus 로고    scopus 로고
    • Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
    • J. Heyd, and G.E. Scuseria Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional J. Chem. Phys. 121 2004 1187 1192
    • (2004) J. Chem. Phys. , vol.121 , pp. 1187-1192
    • Heyd, J.1    Scuseria, G.E.2
  • 46
    • 45749127809 scopus 로고    scopus 로고
    • First-principles study of metal adatom adsorption on graphene
    • K.T. Chan, J.B. Neaton, and M.L. Cohen First-principles study of metal adatom adsorption on graphene Phys. Rev. B 77 2008 235430
    • (2008) Phys. Rev. B , vol.77 , pp. 235430
    • Chan, K.T.1    Neaton, J.B.2    Cohen, M.L.3
  • 47
    • 84905748486 scopus 로고    scopus 로고
    • Detecting gas molecules via atomic magnetization
    • H. Choi, M. Lee, S. Kim, K.R. Lee, and Y.C. Chung Detecting gas molecules via atomic magnetization Dalton Trans. 43 2014 13070 13075
    • (2014) Dalton Trans. , vol.43 , pp. 13070-13075
    • Choi, H.1    Lee, M.2    Kim, S.3    Lee, K.R.4    Chung, Y.C.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.