Two-dimensional (Zr0.5Hf0.5)2CO2: A promising visible light water-splitting photocatalyst with efficiently carrier separation - Details

author：

Zhang, Y. (Zhang, Y..) ^[1] | Sa, B. (Sa, B..) ^[2] | Zhou, J. (Zhou, J..) ^[3] | Sun, Z. (Sun, Z..) ^[4]

Indexed by：

Scopus

Abstract：

Two-dimensional　(2D)　MXenes　have　garnered　tremendous　interest　due　to　their　novel　properties.　In　the　present　study,　the　exfoliation　energy,　structural,　electronic　and　optical　properties　of　(Zr0.5Hf0.5)2CO2　have　been　investigated　by　density　functional　theory　calculations.　We　found　that　the　dynamically　and　thermally　stable　(Zr0.5Hf0.5)2CO2　have　ideal　band　gap,　high　redox　potential,　as　well　as　unexpectedly　high　carrier　mobility　and　efficient　separation　of　photogenerated　electron–hole　pairs.　It　is　highlighted　that　(Zr0.5Hf0.5)2CO2　shows　better　visible　light　harvest　than　pristine　Zr2CO2　and　Hf2CO2.　Additionally,　the　simulations　of　the　adsorption　and　decomposition　of　water　molecules　on　the　2D　(Zr0.5Hf0.5)2CO2　surface　have　been　studied　to　unravel　the　mechanism　of　the　hydrogen　production　process.　These　insights　provide　eloquent　evidence　that　(Zr0.5Hf0.5)2CO2　monolayer　is　potentially　an　efficient　visible-light　driven　water-splitting　photocatalyst.　©　2020　Elsevier　B.V.

Keyword：

Density functional theory; Electronic structure; Photocatalyst; Solid solution MXene

Community：

[ 1 ] [Zhang, Y.]College of Materials, Xiamen University, Xiamen, 361005, China
[ 2 ] [Sa, B.]Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
[ 3 ] [Zhou, J.]School of Materials Science and Engineering, and Center for Integrated Computational Materials Science, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China
[ 4 ] [Sun, Z.]School of Materials Science and Engineering, and Center for Integrated Computational Materials Science, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China

Reprint 's Address：

[Sa, B.]Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou UniversityChina

Email：

bssa@fzu.edu.cn

Show more details

Related Keywords：

Source ：

Computational Materials Science

ISSN： 0927-0256

Year： 2021

Volume： 186

3 . 5 7 2

JCR@2021

3 . 1 0 0

JCR@2023

ESI HC Threshold：142

JCR Journal Grade：3

CAS Journal Grade：4

Cited Count：

WoS CC Cited Count：

SCOPUS Cited Count： 10

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 1

Affiliated Colleges：

Get Fulltext

DOI Library Discovery Baidu Scholar Search SCOPUS

Type
Departments

All Years Choose Year From to