Improving the Catalytic Performance of the Hydrogen Evolution Reaction of alpha-MoB2 via Rational Doping by Transition Metal Elements
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F23%3A00131305" target="_blank" >RIV/00216224:14310/23:00131305 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1002/cphc.202200824" target="_blank" >https://doi.org/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>
Alternative languages
Result language
angličtina
Original language name
Improving the Catalytic Performance of the Hydrogen Evolution Reaction of alpha-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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Classification
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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemPhysChem
ISSN
1439-4235
e-ISSN
1439-7641
Volume of the periodical
24
Issue of the periodical within the volume
8
Country of publishing house
DE - GERMANY
Number of pages
8
Pages from-to
1-8
UT code for WoS article
000914224000001
EID of the result in the Scopus database
2-s2.0-85146312670