Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches
Sign Up to like & getrecommendations! Published in 2017 at "Biomass Conversion and Biorefinery"
DOI: 10.1007/s13399-017-0278-2
Abstract: The stability and reactivity of Mo2C and Ni2P surfaces with different terminations are systematically investigated by means of ab initio atomistic thermodynamics and conceptual DFT approaches as a function of the chemical potential (μ). Five… read more here.
Keywords: thermodynamics; stability reactivity; initio atomistic; mo2c ... See more keywords
Insight of DFT and ab initio atomistic thermodynamics on the surface stability and morphology of In 2 O 3
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DOI: 10.1016/j.apsusc.2017.11.258
Abstract: Abstract In2O3 catalysts show remarkable activity and selectivity in methanol synthesis from CO2 hydrogenation. In order to get insight into the surface stability of this catalyst, density functional theory and ab initio atomistic thermodynamics method… read more here.
Keywords: oxygen; thermodynamics; surface; surface stability ... See more keywords