【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H₂在这类催化剂上吸附的机理,阐述了Ni 催化剂吸附H₂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.更多还原

【Abstract】 One-electron wave functions,energy levels and state densities of theclusters abstracted from Ni and Ni-Mn catalysts have been calculated by MS-Xa method.The mechanism of H₂ adsorbed on the catalysts has been studiedtheoretically and the different adsorption activities of the two catalysts havebeen interpreted by comparing the calculation results.更多还原