2023
DOI: 10.1021/acs.chemmater.3c00460
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Probing of the Noninnocent Role of P in Transition-Metal Phosphide Hydrogen Evolution Reaction Electrocatalysts via Replacement with Electropositive Si

Seongyoung Kong,
Prashant Singh,
Georgiy Akopov
et al.

Abstract: Transition-metal phosphides (TMP) have been identified as promising electrocatalysts for the hydrogen evolution reaction (HER). Despite recent computational investigations identifying P sites as being crucial for hydrogen adsorption, the main mode of optimization for TMPs has been focused on changing the metal sites. To experimentally verify computational hypotheses and provide a route for HER electrocatalyst optimization via ternary compounds, we performed systematic experimental studies of structurally relat… Show more

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Cited by 9 publications
(1 citation statement)
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“…There are not many reports on the effect of DOS at E F for catalyst activity, but we hypothesize that the increment of electron carriers may contribute to facile HER kinetics. In our previous study of ternary NiSi 1– x P x catalysts, Ni 2 SiP, which had a higher DOS at E F than other P-rich Ni–Si–P compounds, was found to be the most efficient HER catalyst . Finally, as shown in the COHP results (Figure ), the positive slope of bonding state pCOHP curves at E F for o -Fe 2 P may indicate the possibility of enhanced Fe orbital overlap with hydrogen.…”
Section: Resultsmentioning
confidence: 99%
“…There are not many reports on the effect of DOS at E F for catalyst activity, but we hypothesize that the increment of electron carriers may contribute to facile HER kinetics. In our previous study of ternary NiSi 1– x P x catalysts, Ni 2 SiP, which had a higher DOS at E F than other P-rich Ni–Si–P compounds, was found to be the most efficient HER catalyst . Finally, as shown in the COHP results (Figure ), the positive slope of bonding state pCOHP curves at E F for o -Fe 2 P may indicate the possibility of enhanced Fe orbital overlap with hydrogen.…”
Section: Resultsmentioning
confidence: 99%