H_2在Ni和Ni-Mn催化剂表面吸附的MS-Xα研究  

An MS-X_α Study of H_2 Adsorbed on Ni and Ni-Mn Catalyst Surfaces

作　　者：李俊清[1] 王其武[1] 徐立微 王俭[1] 

机构地区：[1]中国科技大学近代化学系

出　　处：《中国科学技术大学学报》1990年第2期165-170,共6页JUSTC

摘　　要：本文用多重散射Xα(MS—Xα)方法计算了Ni 和Ni—Mn 催化剂原子簇模型的单电子波函数、能级和态密度.从轨道电负性、轨道对称性和态密度等方面比较了两种催化剂的差异,探讨了H_2在这类催化剂上吸附的机理,阐述了Ni 催化剂吸附H_2的活性高于Ni—Mn 催化剂的原因.本文所采用的计算方法避开了繁杂的吸附势能面的计算,可望成为催化剂吸附活性的理论研究的实用方法之一.One-electron wave functions,energy levels and state densities of the clusters abstracted from Ni and Ni-Mn catalysts have been calculated by MS- Xa method.The mechanism of H_2 adsorbed on the catalysts has been studied theoretically and the different adsorption activities of the two catalysts have been interpreted by comparing the calculation results.

关 键 词：催化剂 吸附活性 NI Ni-Mn H2 吸附 

分 类 号：O643.361[理学—物理化学]