Theoretical analysis of the interaction of CO, CO2, and NH3 with ZnO

Química Nova

Martins, João B. L¹  Universidade Estadual Paulista, Bauru¹  Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro¹  Universidade de Brasília, Brasília¹  Universidade Federal de São Carlos, São Carlos¹  Longo, Elson¹  Vasconcellos, Luis A. S.¹  Sambrano, Júlio R.¹  Taft, Carlton A.¹ 

关键词: zinc oxide;    interaction;    theoretical methods.;   

DOI  :  10.1590/S0100-40422004000100003

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

This paper presents a study of the interaction of small molecules with ZnO surfaces by means of theoretical methods. The AM1 semi-empirical method was used for optimizing the geometric parameters of adsorbed molecules. The optimized AM1 structures were used in the calculations of the ab initio RHF method with the 3-21G* basis set. The interaction of CO, CO2 and NH3 molecules were studied with (ZnO)22 and (ZnO)60 cluster models. We have analyzed the interaction energy, SCF orbital energies, Mulliken charges and the density of states (DOS).

【 授权许可】

Unknown