Análise teórica da interação de CO, CO2 e NH3 com ZnO

Química Nova

João B. L Martins²  Júlio R. Sambrano¹  Luis A. S. Vasconcellos¹  Elson Longo¹  Carlton A. Taft¹ 

[1] ,Universidade de Brasília Instituto de Química Brasília DF

关键词: zinc oxide;    interaction;    theoretical methods;   

DOI  :  10.1590/S0100-40422004000100003

来源: SciELO

【 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】

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