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Status | 已發表Published |
Effect of ferroelectric polarization on the oxygen evolution reaction: a theoretical study of MIrSn2S6 (M = Bi, Mn, and Sb) | |
Bai, Haoyun1; Fai Ip, Weng2; Feng, Wenlin3; Pan, Hui1,2 | |
2024-03 | |
Source Publication | Journal of Materials Chemistry A |
ISSN | 2050-7488 |
Volume | 12Issue:13Pages:7724-7731 |
Abstract | Ferroelectric polarization plays important roles in catalytic reactions, but the mechanism is still under debate. In this work, 2D ferroelectric MIrSnS is systematically investigated for revealing the effects of ferroelectric polarization on the oxygen evolution reaction (OER) based on density-functional-theory (DFT) calculations. We find that: (1) the adsorption configurations of intermediates, protons, and water strongly depend on the polarization, which in turn affects their bonding patterns and adsorption energies; (2) the paraelectric (PE) state generally shows the highest OER activity (overpotential = 0.54 V) due to its most favorable free energy change; and (3) the capacitances are varied under different polarization states, which affects the reaction kinetics. Our findings illustrate the full picture of the OER process under different polarizations, which may provide insightful understanding on the ferroelectric-enhanced catalytic activity and guide the design of novel ferroelectric catalysts. |
Keyword | Catalytic-activity Chemistry Perovskite Cuinp2s6 |
DOI | 10.1039/d4ta00152d |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Chemistry ; Materials Science ; Energy & Fuels |
WOS Subject | Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary |
WOS ID | WOS:001178300600001 |
Publisher | ROYAL SOC CHEMISTRYTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND |
Scopus ID | 2-s2.0-85186206261 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF PHYSICS AND CHEMISTRY INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Pan, Hui |
Affiliation | 1.Institute of Applied Physics and Materials Engineering, University of Macau, Macao SAR, 999078, Macao 2.Department of Physics and Chemistry, Faculty of Science and Technology, University of Macau, Macao SAR, 999078, Macao 3.School of Science, Chongqing University of Technology, Chongqing, 400054, China |
First Author Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING; Faculty of Science and Technology |
Recommended Citation GB/T 7714 | Bai, Haoyun,Fai Ip, Weng,Feng, Wenlin,et al. Effect of ferroelectric polarization on the oxygen evolution reaction: a theoretical study of MIrSn2S6 (M = Bi, Mn, and Sb)[J]. Journal of Materials Chemistry A, 2024, 12(13), 7724-7731. |
APA | Bai, Haoyun., Fai Ip, Weng., Feng, Wenlin., & Pan, Hui (2024). Effect of ferroelectric polarization on the oxygen evolution reaction: a theoretical study of MIrSn2S6 (M = Bi, Mn, and Sb). Journal of Materials Chemistry A, 12(13), 7724-7731. |
MLA | Bai, Haoyun,et al."Effect of ferroelectric polarization on the oxygen evolution reaction: a theoretical study of MIrSn2S6 (M = Bi, Mn, and Sb)".Journal of Materials Chemistry A 12.13(2024):7724-7731. |
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