Adsorption and dehydrogenation mechanism of methane on clean and oxygen-covered Pd (1 0 0) surfaces: A DFT study

Volume: 320, Pages: 256 - 262
Published: Nov 1, 2014
Abstract
Using density functional theory (DFT) together with periodic slab models, the adsorption and dehydrogenation mechanisms of methane on clean and oxygen-covered Pd (1 0 0) surfaces have been studied systematically. Different adsorption geometries were investigated for CH 4 null and related intermediates (CH 3 , CH 2 , CH, C, H, O and OH). It was found that CH 4 null and CH 3 null prefer to adsorb on the top site, CH 2 null and OH are favorable on...
Paper Details
Title
Adsorption and dehydrogenation mechanism of methane on clean and oxygen-covered Pd (1 0 0) surfaces: A DFT study
Published Date
Nov 1, 2014
Volume
320
Pages
256 - 262
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