图书馆订阅: Guest
Catalysis in Green Chemistry and Engineering

每年出版 4 

ISSN 打印: 2572-9896

ISSN 在线: 2572-990X

H-Index: 2

Indexed in

HYBRID DENSITY FUNCTIONAL AND MOLECULAR MECHANICS STUDY OF THE CO OXIDATION MECHANISM ON FAUJASITE-SUPPORTED AU MONOMERS

卷 1, 册 4, 2018, pp. 369-385
DOI: 10.1615/CatalGreenChemEng.2019028637
Get accessGet access

摘要

One of the emerging trends in the field of heterogeneous catalysis is the concept of single atom catalysis. Motivated by this, we have studied CO oxidation over faujasite-supported Au monomers in neutral and cationic (+1 and +3) states using the hybrid density functional method. The most favorable pathway, as revealed from the present calculations, involves the Eley–Rideal mechanism with CO adsorbed on the supported Au center and the O2 molecule reacting from the gas phase. The initial configurations containing CO and O2 with substantial interaction energies lead to oxidation pathways that entail high reaction barriers and are thus not appreciable. Among the three systems considered here, Au3+/FAU exhibits better catalytic activity, and the stability of all the species including the transition states with respect to the interacting species indicates no thermal activation.

Begell Digital Portal Begell 数字图书馆 电子图书 期刊 参考文献及会议录 研究收集 订购及政策 Begell House 联系我们 Language English 中文 Русский Português German French Spain