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- W3036427520 abstract "Abstract First principle density functional theory calculations (DFT GGA-PW91) have been employed to study the activity of W-doped Cu(1 0 0) surface for methane dissociation. We studied methane site preference for CH4, CH3, CH2, CH, C and H species at a coverage of a 0.25 monolayer. From the calculated adsorption energies, we found that W-doping stabilizes better all species. The top tungsten site is the most stable for methane, methyl and hydrogen. However, the methyn and carbon atoms prefer the fourfold hollow site, while methylene prefer bridge site. In addition, the electronic structure analysis of methane and surface showed a weak chemical interaction. Furthermore, methane complete dehydrogenation mechanism have been investigated in terms of the thermodynamics and kinetics. The results revealed that the W-Cu(1 0 0) is more reactive surface for methane dissociation, thermodynamically and kinetically, rather than others Cu-based catalysts." @default.
- W3036427520 created "2020-06-25" @default.
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- W3036427520 date "2020-09-01" @default.
- W3036427520 modified "2023-10-14" @default.
- W3036427520 title "Theoretical study of CH4 adsorption and dissociation on W-Cu(1 0 0) surface" @default.
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- W3036427520 doi "https://doi.org/10.1016/j.comptc.2020.112890" @default.
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