Boosting the hydrogen evolution reaction on NiTe monolayers <i>via</i> defect engineering: a computational study

Xiang, Yuchen; Sun, Yuting; Liu, Yuejie; Cai, Qinghai; Zhao, Jingxiang

doi:10.1039/d3qi02444j

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Cited by 4 publications

References 84 publications

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Screening of dual-atom catalysts for hydrogen evolution reaction on graphdiyne

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Deciphering the Underlying Mechanism of the Fourth Entity in Medium-Entropy NiCoFeMP toward Boosting Oxygen Evolution Electrocatalysis

Song,

Wang,

Zhang

et al. 2024

ACS Appl. Mater. Interfaces

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High-/medium-entropy materials have been explored as promising electrocatalysts for water splitting due to their unique physical and chemical properties. Unfortunately, state-of-the-art materials face the dilemma of explaining the enhancement mechanism, which is now limited to theoretical models or an unclear cocktail effect. Herein, a medium-entropy NiCoFeMnP with an advanced hierarchical particle-nanosheet-tumbleweed nanostructure has been synthesized via simple precursor preparation and subsequent phosphorization. Evaluated as the electrocatalyst for oxygen evolution reaction (OER), the medium-entropy NiCoFeMnP displays a lower overpotential of 272 mV at a current density of 10 mA cm −2 , and more favorable kinetics than the binary NiFeP, ternary NiCoFeP, quaternary NiCoFeCuP and NiCoFeCrP counterparts, and other reported high-/ medium-entropy electrocatalysts. Careful experimental analyses reveal that the incorporation of Mn can significantly regulate the electronic structure of Ni, Co, and Fe sites. More importantly, the Mn introduction and entropy stabilization effect in the reconstructed metal (oxy)hydroxide simultaneously promote the lattice oxygen mechanism, improving the activity. This work sheds new light on the design of high-/ medium-entropy materials from an in-depth understanding of the underlying mechanism for improving energy conversion efficiency.

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Boosting the hydrogen evolution reaction on NiTe monolayers via defect engineering: a computational study

Abstract: Herein, we explored the feasibility to boost the HER catalytic performance of two-dimensional (2D) NiTe by defect engineering.

Cited by 4 publications

References 84 publications

Optimizing the size and electronic effects of core-shell heterostructures via well-constructed Ru clusters encapsulated in N-doped carbon layers

Optimizing the size and electronic effects of core-shell heterostructures via well-constructed Ru clusters encapsulated in N-doped carbon layers

Screening of dual-atom catalysts for hydrogen evolution reaction on graphdiyne

Deciphering the Underlying Mechanism of the Fourth Entity in Medium-Entropy NiCoFeMP toward Boosting Oxygen Evolution Electrocatalysis

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