UM  > Faculty of Science and Technology  > DEPARTMENT OF PHYSICS AND CHEMISTRY
Residential Collegefalse
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 PublicationJournal of Materials Chemistry A
ISSN2050-7488
Volume12Issue: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.

KeywordCatalytic-activity Chemistry Perovskite Cuinp2s6
DOI10.1039/d4ta00152d
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Materials Science ; Energy & Fuels
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS IDWOS:001178300600001
PublisherROYAL SOC CHEMISTRYTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Scopus ID2-s2.0-85186206261
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionDEPARTMENT OF PHYSICS AND CHEMISTRY
INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorPan, Hui
Affiliation1.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 AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE 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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Bai, Haoyun]'s Articles
[Fai Ip, Weng]'s Articles
[Feng, Wenlin]'s Articles
Baidu academic
Similar articles in Baidu academic
[Bai, Haoyun]'s Articles
[Fai Ip, Weng]'s Articles
[Feng, Wenlin]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Bai, Haoyun]'s Articles
[Fai Ip, Weng]'s Articles
[Feng, Wenlin]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.