当前位置: X-MOL 学术Chem. Phys. Lett. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Stability and Catalytic Activity of Au30M12 (M = Au, Ag, Cu, Pt) Icosahedral Clusters
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-11-11 , DOI: 10.1016/j.cplett.2020.138186
Hongfei Li , Huiyan Zhao , Zun Xie , Chenggang Li , Chunyuan bai

Stability and catalytic activity of Au30M12 (M = Au, Ag, Cu, Pt) icosahedral clusters are investigated using density functional theory. The 12-atom doping makes the structure more compact. The results of CO and O2 adsorption energies show that dopant atoms enhance the capacity of binding CO and increase the O2 chemisorption sites significantly. The calculation of CO oxidation on Au30M12 (M = Au, Ag, Cu, Pt) find that the pristine Au42 nanocage exhibits the most favorable activation barrier to the reaction (0.31 eV). On the Au30Ag12 surface, the active sites are quickly reactivated to prevent the catalyst from being poisoned.



中文翻译:

Au 30 M 12(M = Au,Ag,Cu,Pt)二十面体簇的稳定性和催化活性

利用密度泛函理论研究了Au 30 M 12(M = Au,Ag,Cu,Pt)二十面体簇的稳定性和催化活性。12原子掺杂使结构更紧凑。CO和O 2吸附能的结果表明,掺杂原子增强了结合CO的能力,并显着增加了O 2的化学吸附位。对Au 30 M 12(M = Au,Ag,Cu,Pt)上的CO氧化的计算发现,原始的Au 42纳米笼对反应表现出最有利的活化势垒(0.31 eV)。在Au 30 Ag 12上 在表面上,活性部位会迅速重新活化,以防止催化剂中毒。

更新日期:2020-11-12
down
wechat
bug