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
surface adsorption
adsorption activities of catalysts
quantum chemistry.
