Density Functional Theory Study of Dimethyl Ether Adsorption on Pt(100) Surface

Abstract

Abstract: The optimized structure of CH3OCH3 adsorbed on the clean Pt(100) surface was ach ieved by means of DFT and periodic modeling structure. The relationship between the initial adsorption site and the steady adsorbed structure was thus clarified . Moreover, the most favorable adsorption site was obtained and the C- H bond seems to be activated much easier especially at that site.

Key words: dimethyl ether, Pt(100) surface, adsorption, density functional theory

LIU Hui;YIN Geping*;LI Yanwei;CHEN Gang;LU Leilei;WANG Zhenbo. Density Functional Theory Study of Dimethyl Ether Adsorption on Pt(100) Surface[J]. Chinese Journal of Catalysis, 2008, 29(12): 1226-1230.

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https://www.cjcatal.com/EN/Y2008/V29/I12/1226

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Density Functional Theory Study of Dimethyl Ether Adsorption on Pt(100) Surface

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