Screening of active metals for reactive adsorption desulfurization adsorbent using density functional theory

详细信息    查看全文

• 作者：Lei Wang ; Liang Zhao ; ^{liangzhao@cup.edu.cn} ; Chunming Xu ; Yuxian Wang ; Jinsen Gao
• 关键词：Adsorption ; Desulfurization ; RADS ; Transition metals ; DFT-D
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：31 March 2017
• 年：2017
• 卷：399
• 期：Complete
• 页码：440-450
• 全文大小：3533 K
• 卷排序：399

文摘

Electronic characteristics determined adsorption characteristics of transition metals. Cobalt has the similar adsorption ability of thiophene as nickel. Adsorption capacity of Cr and Mo was extremely fierce, while Cu has the potential ability for adsorbing thiophene. The preference adsorption site for thiophene was hollow site on all the seven surface.