Quantum mechanical study of catalytic reaction of CO and H2 for methanol synthesis
Publish place: The Regional Chemistry Conference
Publish Year: 1389
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
MIAUCHEMISTRY01_175
تاریخ نمایه سازی: 18 اسفند 1397
Abstract:
In this paper, we have studied the reaction of adsorbed CO and H2 on ZnO surface that have anion vacancy for producing methanol. We suggested a 6 steps mechanism for this reaction.All of calculations were carried out in DFT level of theory and B3LYP method, by the use of LANL2DZ basis set for Zn and 6-31G(d) basis set for another atoms(C,H,O) [1]. In our suggestion mechanism, at first, H adsorbs on the top of oxygen surface and CO molecule adsorbs horizontally on ZnO surface so that the Oxygen atom on CO binds of on Zn atom. Then, one Hydrogen is added to Carbon atom, in each step, and finally the Methoxy component is produced. In the last step, One Hydrogen is added to Oxygen of Methoxy and the Methanol is produced [2].
Authors
Sheida Sarmast
Department of Chemistry, Faculty of Science, Islamic Azad University Shahre-Rey Branch, Shahre-Rey, Iran
Ali Akbar Salari
Department of Chemistry, Faculty of Science, Islamic Azad University Shahre-Rey Branch, Shahre-Rey, Iran
Mohsen Shabani
Islamic AzadUuniversity, Varamin-Pishva Branch, Tehran, Iran.