H2在催化剂上的吸附行为

doi:10.3969/j.issn.1007-2985.2012.05.023

journal6 ›› 2012, Vol. 33 ›› Issue (5): 88-91.DOI: 10.3969/j.issn.1007-2985.2012.05.023

H₂在催化剂上的吸附行为

（华东交通大学基础科学学院化学化工系，江西南昌 330013）

出版日期:2012-09-25 发布日期:2012-11-30
作者简介:徐文媛(1975-)，女，江西南昌人，华东交通大学基础科学学院化学化工系教授，博士，主要从事工业催化及其量化计算研究.
基金资助:
国家自然科学基金资助项目(21163005，31160187)；校级创新项目(YC2011-X017)

Adsorption Behavior of H₂ on Catalyst

(Department of Chemistry and Chemical Engineering School of Basic Sciences,East China Jiaotong University,Nanchang 330013,China)

Online:2012-09-25 Published:2012-11-30

摘要/Abstract

摘要：研究了氢气在金属体Ni(111)表面的top，bridge，hcp，fcc这4个不同位置吸附能以及4个吸附位中H原子距离下层Ni原子层的垂直距离，可知hcp和fcc这2种空洞位的吸附要稳定些，bridge吸附位是非常不稳定的，容易走向hcp位吸附.各吸附位的吸附能分别是E_ad-top=－11.622 kJ·mol^-1，E_ad-bridge=－12.036 kJ·mol^-1，E_ad-hcp=－12.047 kJ·mol^-1，E_ad-fcc=－12.078 kJ·mol^-1，表明H₂在表面Ni(111)的4种吸附属于化学吸附.表面Pt(111)，Rh(111)，Ru(111)对具有H₂相似的吸附行为有待进一步的研究.

关键词： 氢气, 金属催化剂, 吸附行为

Abstract: The adsorption behaviors of H₂ at the positions of top,bridge,HCP,and FCC on the Ni(111) surface are compared and the respetive vertical distanees between the atom H and the atomic layer Ni are studied.The adsorption behavior at HCP and FCC is stable,while that at bridge adsorption position is not very stable,which is easy to shift to HCP bit adsorption.The adsorption energy at the four different positions was calculatedand obtained as:E_ad-top=－11.622 kJ·mol^-1，E_ad-bridge=－12.036 kJ·mol^-1，E_ad-hcp=－12.047 kJ·mol^-1，E_ad-fcc=－12.078 kJ·mol^-1.The results indicate that four kinds of adsorption of H₂ on surface Ni(111) belong to chemical adsorption.The adsorption behavior of H₂ on surface Pt(111),Rh(111) and Rh(111) need further research.

Key words: hydrogen, metal catalyst, adsorption behavior

徐文媛, 周洁霞, 龙威, 李敏, 陈丽萍, 胡林. H₂在催化剂上的吸附行为[J]. journal6, 2012, 33(5): 88-91.

XU Wen-Yuan, ZHOU Jie-Xia, LONG Wei, LI Min, CHEN Li-Ping, HU Lin. Adsorption Behavior of H₂ on Catalyst[J]. journal6, 2012, 33(5): 88-91.

H₂在催化剂上的吸附行为

Adsorption Behavior of H₂ on Catalyst

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