Dissociation and oxidation mechanism of methanol on Al 12 N 12 cage: a DFT study
作者： Dandan Zhang , Wei Feng , Huiling Liu , Xuri Huang , Guanghui Yang
DOI: 10.1007/S00214-018-2292-2
关键词: Dissociation (chemistry) 、 Transition state 、 Platinum 、 Photochemistry 、 Chemistry 、 Electrocatalyst 、 Bond cleavage 、 Adsorption 、 Potential energy surface 、 Density functional theory
摘要: The density functional theory has been used to investigate the methanol adsorption, decomposition and oxidation as well water adsorption on clean Pt-encapsulated Al12N12 cages. It is shown that platinum metal atom can be encapsulated within cage, thus forming cage electrocatalyst. According reaction results, CH3OH H2O both prefer adsorbed Al top site. O–H bond scission significantly more favorable pathway than C–O surface. Furthermore, structures of intermediates, transition states products, corresponding energy barriers energies are confirmed. results also show dissociation cut down slightly with aid atom. Nevertheless, makes potential surface changes smoother pure cage.
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