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BIBTEX RIS

CO2 and NH3 interaction with ZnO surface: An AM1 study

1998; Wiley; Volume: 70; Issue: 2 Linguagem: Inglês

10.1002/(sici)1097-461x(1998)70

ISSN

1097-461X

Autores

João B. L. Martins, E. Longo, Carlton A. Taft,

Tópico(s)

Catalytic Processes in Materials Science

Resumo

International Journal of Quantum ChemistryVolume 70, Issue 2 p. 367-374 CO2 and NH3 interaction with ZnO surface: An AM1 study João B. L. Martins, Corresponding Author João B. L. Martins Centro Brasileiro de Pesquisas Físicas, Departamento de Matéria Condensada e Física Estatística, R. Xavier Sigaud, 150, Rio de Janeiro, R.J. CEP 22290-180, BrazilCentro Brasileiro de Pesquisas Físicas, Departamento de Matéria Condensada e Física Estatística, R. Xavier Sigaud, 150, Rio de Janeiro, R.J. CEP 22290-180, BrazilSearch for more papers by this authorElson Longo, Elson Longo Universidade Federal de São Carlos, Departamento de Química, CP 676, São Carlos, CEP 13560-905, S.P., BrazilSearch for more papers by this authorCarlton A. Taft, Carlton A. Taft Universidade Federal de São Carlos, Departamento de Química, CP 676, São Carlos, CEP 13560-905, S.P., BrazilSearch for more papers by this author João B. L. Martins, Corresponding Author João B. L. Martins Centro Brasileiro de Pesquisas Físicas, Departamento de Matéria Condensada e Física Estatística, R. Xavier Sigaud, 150, Rio de Janeiro, R.J. CEP 22290-180, BrazilCentro Brasileiro de Pesquisas Físicas, Departamento de Matéria Condensada e Física Estatística, R. Xavier Sigaud, 150, Rio de Janeiro, R.J. CEP 22290-180, BrazilSearch for more papers by this authorElson Longo, Elson Longo Universidade Federal de São Carlos, Departamento de Química, CP 676, São Carlos, CEP 13560-905, S.P., BrazilSearch for more papers by this authorCarlton A. Taft, Carlton A. Taft Universidade Federal de São Carlos, Departamento de Química, CP 676, São Carlos, CEP 13560-905, S.P., BrazilSearch for more papers by this author First published: 07 December 1998 https://doi.org/10.1002/(SICI)1097-461X(1998)70:2 3.0.CO;2-9Citations: 16AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Abstract The ZnO surfaces have important catalytic activities. The H2/CO/CO2 mixture plays an important role in the synthesis of methanol. However, CO2 interaction is known to inhibit the CO interaction for methanol synthesis, protecting the surface against complete reduction or formate formation, but may also be used to promote the methanol synthesis on the Cu/ZnO catalyst. The NH3 adsorption is important to connect the surface acidic activity. The CO interaction is complex, and the NH3 interaction could help to understand the CO adsorption, since the Lewis basis NH3 is known to adsorb physically and chemically on the ZnO surfaces bonding nitrogen to the unsaturated zinc cation. The semi-empirical AM1 method, as well as the (ZnO)22 and (ZnO)60 large cluster models were used to study the interaction of CO2 and NH3 molecules with ZnO surfaces. The adsorbed molecules were fully optimized. We have found three different configurations for the CO2 interaction. The binding energy calculated for the CO2 adsorption is greater than the calculated value for the CO and NH3 interaction using the AM1 method. 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