Study of the M-doped Effect (M=Al, Ag, W) on the Dissociation of O2 on Cu Surface Using a First Principles Method
The O2 adsorption and dissociation on M-doped (M=Al, Ag, W) Cu (111) surface were studied by density functional theory. The adsorption energy of adsorbate, the average binding energy and surface energy of Cu surface, and the doping energy of doping atom were calculated. All the doped atoms can be st...
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| Format: | Article |
| Language: | English |
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Associação Brasileira de Metalurgia e Materiais (ABM); Associação Brasileira de Cerâmica (ABC); Associação Brasileira de Polímeros (ABPol)
2021-03-01
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| Series: | Materials Research |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392021000100223&tlng=en |
| _version_ | 1828133561522192384 |
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| author | Yaxia Qiao Lingling Xu Hao Zhang Hongjian Luo |
| author_facet | Yaxia Qiao Lingling Xu Hao Zhang Hongjian Luo |
| author_sort | Yaxia Qiao |
| collection | DOAJ |
| description | The O2 adsorption and dissociation on M-doped (M=Al, Ag, W) Cu (111) surface were studied by density functional theory. The adsorption energy of adsorbate, the average binding energy and surface energy of Cu surface, and the doping energy of doping atom were calculated. All the doped atoms can be stably combined with Cu atoms and improve the surface activity of Cu surface, while the Al and W atoms would strengthen the bonding effect between the atoms on the Cu (111) slab except Ag doping atom. Due to the different electronegativity of three metals of Al, Ag, W, these doping atoms can resist the dissociation of O2 by DOS analysis. The potential energy surface was computed, and the result showed that the dissociation reaction of O2 on the surfaces not only reflected in the barrier energy, but also the reaction energy. Ag atoms had the best resistance effect on the O2 dissociation comparing with Al and W atoms because of the large barrier energy and reaction energy. |
| first_indexed | 2024-04-11T17:20:56Z |
| format | Article |
| id | doaj.art-0fdd5ef4915540c08e5003d324838dff |
| institution | Directory Open Access Journal |
| issn | 1516-1439 |
| language | English |
| last_indexed | 2024-04-11T17:20:56Z |
| publishDate | 2021-03-01 |
| publisher | Associação Brasileira de Metalurgia e Materiais (ABM); Associação Brasileira de Cerâmica (ABC); Associação Brasileira de Polímeros (ABPol) |
| record_format | Article |
| series | Materials Research |
| spelling | doaj.art-0fdd5ef4915540c08e5003d324838dff2022-12-22T04:12:30ZengAssociação Brasileira de Metalurgia e Materiais (ABM); Associação Brasileira de Cerâmica (ABC); Associação Brasileira de Polímeros (ABPol)Materials Research1516-14392021-03-0124110.1590/1980-5373-mr-2020-0135Study of the M-doped Effect (M=Al, Ag, W) on the Dissociation of O2 on Cu Surface Using a First Principles MethodYaxia Qiaohttps://orcid.org/0000-0002-0677-1717Lingling XuHao ZhangHongjian LuoThe O2 adsorption and dissociation on M-doped (M=Al, Ag, W) Cu (111) surface were studied by density functional theory. The adsorption energy of adsorbate, the average binding energy and surface energy of Cu surface, and the doping energy of doping atom were calculated. All the doped atoms can be stably combined with Cu atoms and improve the surface activity of Cu surface, while the Al and W atoms would strengthen the bonding effect between the atoms on the Cu (111) slab except Ag doping atom. Due to the different electronegativity of three metals of Al, Ag, W, these doping atoms can resist the dissociation of O2 by DOS analysis. The potential energy surface was computed, and the result showed that the dissociation reaction of O2 on the surfaces not only reflected in the barrier energy, but also the reaction energy. Ag atoms had the best resistance effect on the O2 dissociation comparing with Al and W atoms because of the large barrier energy and reaction energy.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392021000100223&tlng=enO2 adsorptionMetal dopedCu (111)Dissociation |
| spellingShingle | Yaxia Qiao Lingling Xu Hao Zhang Hongjian Luo Study of the M-doped Effect (M=Al, Ag, W) on the Dissociation of O2 on Cu Surface Using a First Principles Method Materials Research O2 adsorption Metal doped Cu (111) Dissociation |
| title | Study of the M-doped Effect (M=Al, Ag, W) on the Dissociation of O2 on Cu Surface Using a First Principles Method |
| title_full | Study of the M-doped Effect (M=Al, Ag, W) on the Dissociation of O2 on Cu Surface Using a First Principles Method |
| title_fullStr | Study of the M-doped Effect (M=Al, Ag, W) on the Dissociation of O2 on Cu Surface Using a First Principles Method |
| title_full_unstemmed | Study of the M-doped Effect (M=Al, Ag, W) on the Dissociation of O2 on Cu Surface Using a First Principles Method |
| title_short | Study of the M-doped Effect (M=Al, Ag, W) on the Dissociation of O2 on Cu Surface Using a First Principles Method |
| title_sort | study of the m doped effect m al ag w on the dissociation of o2 on cu surface using a first principles method |
| topic | O2 adsorption Metal doped Cu (111) Dissociation |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392021000100223&tlng=en |
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