Investigation of the doped transition metal promotion effect on CO₂ chemisorption on Ni (1 1 1)

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• 作者：Wei Xie^a ; Wenjing Sun^a ; Wei Chu^a ; ^{chuwei65@yahoo.com.cn} ; ^{xwxyy11@yahoo.cn} ; Chengfa Jiang^a ; Ying Xue^b
• 关键词：Density functional theory ; Chemisorptions ; Doped Ni-based surface ; Transition metal catalysis ; Ni-based catalysis ; Simulation ; The activity and dissociation of CO2
• 刊名：Applied Surface Science
• 出版年：2012
• 期刊代码：6_01694332
• 类别：ms
• 出版时间：15 June, 2012
• 卷：258
• 期：17
• 页码：6239-6245
• 文件大小：1153 K

摘要

The chemisorption of CO₂ on the pure Ni (1 1 1) and doped Ni (1 1 1) by transition metal (Co, Rh, Cr, Ce, La) were investigated by using the generalized gradient approximation (GGA) and the Perdew-Burke-Emzerhof (PBE) functional. The optimized structure of doped metal surface showed that Rh, Cr, Ce, La atoms upward shift from the surface of Ni (1 1 1) plane, while the atom radius of Co is the minimum offset which lead to the height is 鈭?.03 脜. The ability of CO₂ chemisorption follows the order of La/Ni (1 1 1) > Ce/Ni (1 1 1) > Cr/Ni (1 1 1) > Co/Ni (1 1 1) > pure Ni (1 1 1). It is exothermic when CO₂ chemisorbed on Cr/Ni (1 1 1) Ce/Ni (1 1 1) and La/Ni (1 1 1), while it is endothermic on the Co/Ni (1 1 1) and pure Ni (1 1 1). CO₂ molecular chemisorbed on all the metal surfaces are negatively charged, result from the electron transfer between the metal surfaces and the CO₂ molecular. The transition metals La, Ce and Cr can promote the transformation of electron and make the CO bonds longer than the pure Ni (1 1 1). We also analyzed the dissociation of CO₂ on the Ni-based surface and found that the La/Ni (1 1 1) surface is the preference surface for the dissociation of CO₂, which improved the ability to hinder carbon deposition.