Transition states energies for catalytic hydrodesulfurization reaction in Co9S8/MoS2 theoretical interface using computer-assisted simulations
详细信息 查看全文
- 作者：Gabriel A. Gonzaleza ; gagonzalez3@miners.utep.edu" class="auth_mail" title="E-mail the corresponding author ; Manuel Alvaradoa ; Manuel A. Ramosc ; manuel.ramos@uacj.mx" class="auth_mail" title="E-mail the corresponding author ; Gilles Berhaultb ; Russell R. Chianellia
- 关键词：Catalyst ; Hydrodesulfurization ; Transition states ; Computational
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：August 2016
- 年：2016
- 卷：121
- 期：Complete
- 页码：240-247
- 全文大小：2823 K
文摘
- •
Theoretical mechanism for sulfur removal of DBT molecule on Co9S8/MoS2 catalyst.
- •
Theoretical catalytic aspects of Co9S8/MoS2 catalyst on (Mo, Mo), (Mo, S) and (S, S) sites.
- •
Transitions state calculations for Co9S8/MoS2 catalyst to determine the most efficient catalytic site.