摘要
本文在紧束缚近似下，利用格林函数方法和ＥＳ化学吸附理论研究杂质对Ｈ在反担载催化剂ＺｎＯ／Ｎｉ表面化学吸附的影响。研究结果表明，微扰Δε＜０的杂质削弱化学吸附，Δε＞０的杂质增强化学吸附，并且杂质位于载体第一层时对化学吸附影响最大。
One dimentional tight binding approximation and Green function method are used to investigate the influence of a substitutional impurity atom over H chemisorption which is on the surface of ZnO/Ni system.The metal Ni is represented by a semi infinite chain of orbitals,while the semiconductor ZnO is characterized by a linear chain of alternating s and p orbitals.The results are as following: The impurity with effective perturbation potentialΔε>0 may decrease the H chemisorption,the impurity with Δε<0 can strengthen the H chemisorption and when on the first layer of ZnO/Ni,the impurity has the strongest effect on H chemisorption.
出处
《河南师范大学学报（自然科学版）》
CAS
CSCD
1997年第4期36-39,共4页
Journal of Henan Normal University(Natural Science Edition)
基金
河南省自然科学基金
关键词
化学吸附能
催化剂
杂质
氧化锌
反担载催化剂
tight binding approximation
Green function method
chemisorption energy
