Improving the Catalytic Performance of the Hydrogen Evolution Reaction of α-MoB2 via Rational Doping by Transition Metal Elements

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F23%3A73621702" target="_blank" >RIV/61989592:15640/23:73621702 - isvavai.cz</a>
Result on the web
<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.202200824" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.202200824</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.202200824" target="_blank" >10.1002/cphc.202200824</a>

Result language
angličtina
Original language name
Improving the Catalytic Performance of the Hydrogen Evolution Reaction of α-MoB2 via Rational Doping by Transition Metal Elements
Original language description
Abundant transition metal borides are emerging as promising electrochemical hydrogen evolution reaction (HER) catalysts which have a potential to substitute noble metals. Those containing graphene-like (flat) boron layers, such as alpha-MoB2, are particularly promising and their performance can be further enhanced via doping by the second metal. In order to understand intrinsic effect of doping and rationalize selection of dopants, we employ density functional theory (DFT) calculations to study substitutional doping of alpha-MoB2 by transition metals as a route towards systematic improvement of intrinsic catalytic activity towards HER. We calculated thermodynamic stability of various transition metal elements to select metals which form a stable ternary phase with alpha-MoB2. We inspected surface stability of dopants and assessed catalytic activity of doped surface through hydrogen binding free energy at various hydrogen coverages. We calculated the reaction barriers and pathways for the Tafel step of HER for the most promising dopants. The results highlight iron as the best dopant, simultaneously lowering the reaction barrier of the Tafel step while having suitable thermodynamic stability within MoB2 lattice.
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
21002 - Nano-processes (applications on nano-scale); (biomaterials to be 2.9)

Project
<a href="/en/project/GA22-33284S" target="_blank" >GA22-33284S: Solvent mediated photoexcitation of spin-active species in fluorographene</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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