原子与分子物理学报2018，Vol.35Issue(1)：59-67,9.DOI:10.3969/j.issn.1000-0364.2018.01.010
PtCu二元金属催化剂抗CO中毒性能的理论研究
Theoretical study on the anti-CO poisoning by PtCu binary metal catalyst
摘要
Abstract
The M-graphene catalysts(M = Pt,Cu and PtCu;graphene:pristine,Stone-wales,Single-va-cancy graphene) for anti-CO poisoning have been learned by the first principles of density functional theory (DFT). For the pure Pt and Cu adsorbed on the graphene,the adsorption capacity of Pt is stronger and the ad-sorption structure of Pt-graphene is more stable. When Pt is doped by metal Cu,the stability of PtCu catalyst on graphene is stronger than Pt-graphene. By studying the adsorption structures of M-graphene-CO, it has been found that the metal catalysts with the defect graphene as the supporter are better than the pristine graphene in the anti-CO poisoning,and the Cu doped method will improve the tolerance of PtCu catalyst to CO poisoning. Therefore,we can modify the electrode catalyst in the direct methanol fuel cell(DMFC) by doping the non-no-ble metal Cu in the pure Pt with defect graphene supporter. The catalysts of PtCu-SW and PtCu-SV not only improve their ability to resist CO poisoning and catalysts stability, but also reduce the cost of Pt catalyst in the DMFC.关键词
PtCu二元金属/缺陷石墨烯/密度泛函理论/抗CO中毒Key words
PtCu/Defect graphene/DFT/Anti-CO poisoning分类
化学化工引用本文复制引用
王清云,张贵,佟永纯,李振,于丽波..PtCu二元金属催化剂抗CO中毒性能的理论研究[J].原子与分子物理学报,2018,35(1):59-67,9.基金项目
甘肃省青年科技计划项目(1606RJYG220) （1606RJYG220）
