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

Quimica nova

Taft, Carlton A.¹  Vasconcellos, Luis A. S.²  Sambrano, Júlio R.²  Longo, Elson³  Martins, João B. L⁴ 

[1] Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro;Universidade Estadual Paulista, Bauru;Universidade Federal de São Carlos, São Carlos;Universidade de Brasília, Brasília

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

【 授权许可】

CC BY