A comparative DFT study on the dehydrogenation of methanol on Rh(100) and Rh(110)
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DOI: 10.1016/j.apsusc.2017.12.040
Abstract: Abstract Numerous density functional theory calculations have been performed to investigate the complete mechanisms of methanol dehydrogenation on Rh(100) and Rh(110) surfaces. The adsorption properties of relevant species were discussed in details. In addition, a… read more here.
Keywords: comparative dft; dehydrogenation; 110 surfaces; 100 110 ... See more keywords
A comparative DFT study on CO oxidation reaction over Si-doped BC 2 N nanosheet and nanotube
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DOI: 10.1016/j.apsusc.2017.12.254
Abstract: Abstract In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the… read more here.
Keywords: oxidation reaction; comparative dft; oxidation; study ... See more keywords