Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10368367" target="_blank" >RIV/00216208:11310/17:10368367 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1007/s13399-017-0278-2" target="_blank" >https://doi.org/10.1007/s13399-017-0278-2</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s13399-017-0278-2" target="_blank" >10.1007/s13399-017-0278-2</a>

Result language
angličtina
Original language name
Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches
Original language description
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 (mu). Five surfaces labeled as (001)-Mo-1, (110)-Mo/C, (001)-Ni3P2, (001)-Ni3P2-P, and (001)-Ni3P1 emerge as the most stable ones for Mo2C and Ni2P catalysts depending on mu (C) and mu (P), respectively. The Fukui function, a reactivity descriptor, reveals that the metal atoms interact preferentially with nucleophilic adsorbates such as H2S. Here, our study predicts that a high concentration of C and P atoms on the surface reduces the catalytic activity where nucleophilic species are involved. The qualitative agreement between the nucleophilic Fukui function (f (+)) and the adsorption energies indicates that the Ni2P catalyst is, in general, more reactive than Mo2C catalyst. This study may help to improve and optimize the catalytic processes, such as the hydrogenations HDO and HDS, where Mo2C and Ni2P catalysts are involved.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Intelligent design of nanoporous adsorbents and catalysts</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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