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author:

Zhang, Yinggan (Zhang, Yinggan.) [1] | Sa, Baisheng (Sa, Baisheng.) [2] (Scholars:萨百晟) | Zhou, Jian (Zhou, Jian.) [3] | Sun, Zhimei (Sun, Zhimei.) [4]

Indexed by:

EI Scopus SCIE

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)(2)CO2 have been investigated by density functional theory calculations. We found that the dynamically and thermally stable (Zr0.5Hf0.5)(2)CO2 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)(2)CO2 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)(2)CO2 surface have been studied to unravel the mechanism of the hydrogen production process. These insights provide eloquent evidence that (Zr0.5Hf0.5)(2)CO2 monolayer is potentially an efficient visible-light driven water-splitting photocatalyst.

Keyword:

Density functional theory Electronic structure Photocatalyst Solid solution MXene

Community:

  • [ 1 ] [Zhang, Yinggan]Xiamen Univ, Coll Mat, Xiamen 361005, Peoples R China
  • [ 2 ] [Sa, Baisheng]Fuzhou Univ, Coll Mat Sci & Engn, Key Lab Ecomat Adv Technol, Fuzhou 350108, Peoples R China
  • [ 3 ] [Zhou, Jian]Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China
  • [ 4 ] [Sun, Zhimei]Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China
  • [ 5 ] [Zhou, Jian]Beihang Univ, Ctr Integrated Computat Mat Sci, Int Res Inst Multidisciplinary Sci, Beijing 100191, Peoples R China
  • [ 6 ] [Sun, Zhimei]Beihang Univ, Ctr Integrated Computat Mat Sci, Int Res Inst Multidisciplinary Sci, Beijing 100191, Peoples R China

Reprint 's Address:

  • 萨百晟

    [Sa, Baisheng]Fuzhou Univ, Coll Mat Sci & Engn, Key Lab Ecomat Adv Technol, Fuzhou 350108, Peoples R China

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Source :

COMPUTATIONAL MATERIALS SCIENCE

ISSN: 0927-0256

Year: 2021

Volume: 186

3 . 5 7 2

JCR@2021

3 . 1 0 0

JCR@2023

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:142

JCR Journal Grade:3

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 10

SCOPUS Cited Count: 10

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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