DFT study of the chlorine promotion effect on the ethylene adsorption over iron clusters
详细信息 查看全文
- 作者：Farideh Pahlavan farideh.pahlavan64@ymail.com" class="auth_mail" title="E-mail the corresponding author ; Ali H. Pakiari ; pakiariah@gmail.com" class="auth_mail" title="E-mail the corresponding author ; pakiari@shirazu.ac.ir" class="auth_mail" title="E-mail the corresponding author
- 关键词：Chlorine-doped iron cluster ; Iron interacting systems ; Chlorine promotion effect ; Natural bond orbital (NBO) ; Atoms in molecules (AIM)
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：66
- 期：Complete
- 页码：58-66
- 全文大小：1452 K
文摘
- •
Electronic structures and properties of Fen in the presence of Cl have been studied.
- •
Hoping to construct the small doped clusters as a local model for metal catalyst.
- •
Understanding how electronic perturbations induced by Cl can enhance the reactivity of Fe.
- •
Promotional impact of Cl on the ethylene adsorption over low-chlorinated clusters.
- •
Number of Cls is a key factor in the modification of ethylene chemisorption on iron.