首页|Rational design of MXene-based vacancy-confined single-atom catalyst for efficient oxygen evolution reaction

Rational design of MXene-based vacancy-confined single-atom catalyst for efficient oxygen evolution reaction

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Two-dimensional transition metal carbides(MXenes)have been demonstrated to be promising supports for single-atom catalysts(SACs)to enable efficient oxygen evolution reaction(OER).However,the rational design of MXene-based SACs depends on an experimental trial-and-error approach.A theoretical guidance principle is highly expected for the efficient evaluation of MXene-based SACs.Herein,high-throughput screening was performed through first-principles calculations and machine learning tech-niques.Ti3C2(OH)x,V3C2(OH)x,Zr3C2(OH)x,Nb3C2(OH)x,Hf3C2(OH)x,Ta3C2(OH)x,and W3C2(OH)x were screened out based on their excellent stability.Zn,Pd,Ag,Cd,Au,and Hg were proposed to be promising single atoms anchored in MXenes based on cohesive energy analysis.Hf3C2(OH)x with a Pd single atom delivers a theoretical overpotential of 81 mV.Both moderate electron-deficient state and high covalency of metal-carbon bonds were critical features for the high OER reactivity.This principle is expected to be a promising approach to the rational design of OER catalysts for metal-air batteries,fuel cells,and other OER-based energy storage devices.

MXeneSingle-atom catalysisOxygen evolution reactionHigh-throughput calculationMachine learning

Zhongheng Fu、Guangtong Hai、Xia-Xia Ma、Dominik Legut、Yongchao Zheng、Xiang Chen

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Beijing Advanced Innovation Center for Materials Genome Engineering,Institute for Advanced Materials and Technology,University of Science and Technology Beijing,Beijing 100083,China

Institute of Zhejiang University-Quzhou,Zhejiang University,Quzhou 324000,Zhejiang,China

Beijing Key Laboratory of Green Chemical Reaction Engineering and Technology,Department of Chemical Engineering,Tsinghua University,Beijing 100084,China

IT4Innovations,VSB-Technical University of Ostrava,17.listopadu 2172/15,708 00 Ostrava,Czech Republic

Department of Condensed Matter Physics,Faculty of Mathematics and Physics,Charles University,Ke Karlovu 3,121 16 Prague 2,Czech Republic

State Key Laboratory of NBC Protection for Civilian,Institute of Chemical Defense,Beijing 102205,China

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2024

10.1016/j.jechem.2024.07.014

能源化学
中国科学院大连化学物理研究所 中国科学院成都有机化学研究所

能源化学

CSTPCDEI
影响因子：0.654
ISSN：2095-4956
年,卷(期)：2024.98(11)