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CO2 and NH3 interaction with ZnO surface: An AM1 study

✍ Scribed by João B. L. Martins; Elson Longo; Carlton A. Taft

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
263 KB
Volume
70
Category
Article
ISSN
0020-7608

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✦ Synopsis

The ZnO surfaces have important catalytic activities. The H rCOrCO 2 2 mixture plays an important role in the synthesis of methanol. However, CO interaction 2 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 CurZnO catalyst. The NH adsorption is important to connect 3 the surface acidic activity. The CO interaction is complex, and the NH interaction could 3 help to understand the CO adsorption, since the Lewis basis NH is known to adsorb 3 physically and chemically on the ZnO surfaces bonding nitrogen to the unsaturated zinc Ž . Ž . cation. The semi-empirical AM1 method, as well as the ZnO and ZnO large cluster 22 60 models were used to study the interaction of CO and NH molecules with ZnO 2 3

surfaces. The adsorbed molecules were fully optimized. We have found three different configurations for the CO interaction. The binding energy calculated for the CO 2 2 adsorption is greater than the calculated value for the CO and NH interaction using the 3 AM1 method. The C-O bond length increases upon adsorption. The NH molecule 3 adsorbs dissociatively on ZnO surfaces, forming the amide and hydroxyl species. The charge-transfer process, density of states, and self-consistent field orbital energies are also investigated.

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