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

Yinggan Zhang; Baisheng Sa; Jian Zhou; Zhimei Sun

doi:10.1016/j.commatsci.2020.110013

Two-dimensional (Zr_0.5Hf_0.5)₂CO₂: A promising visible light water-splitting photocatalyst with efficiently carrier separation

Yinggan Zhang
, Baisheng Sa^*
, Jian Zhou
, Zhimei Sun

^*Corresponding author for this work

School of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

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 (Zr_0.5Hf_0.5)₂CO₂ have been investigated by density functional theory calculations. We found that the dynamically and thermally stable (Zr_0.5Hf_0.5)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 (Zr_0.5Hf_0.5)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 (Zr_0.5Hf_0.5)₂CO₂ surface have been studied to unravel the mechanism of the hydrogen production process. These insights provide eloquent evidence that (Zr_0.5Hf_0.5)₂CO₂ monolayer is potentially an efficient visible-light driven water-splitting photocatalyst.

Original language	English
Article number	110013
Journal	Computational Materials Science
Volume	186
DOIs	https://doi.org/10.1016/j.commatsci.2020.110013
State	Published - Jan 2021

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Density functional theory
Electronic structure
Photocatalyst
Solid solution MXene

Access to Document

10.1016/j.commatsci.2020.110013

Cite this

@article{25525abc27624b7da33755ce83aad58e,

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

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.",

keywords = "Density functional theory, Electronic structure, Photocatalyst, Solid solution MXene",

author = "Yinggan Zhang and Baisheng Sa and Jian Zhou and Zhimei Sun",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2021",

month = jan,

doi = "10.1016/j.commatsci.2020.110013",

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T2 - A promising visible light water-splitting photocatalyst with efficiently carrier separation

AU - Zhang, Yinggan

AU - Sa, Baisheng

AU - Zhou, Jian

AU - Sun, Zhimei

PY - 2021/1

Y1 - 2021/1

N2 - 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.

AB - 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.

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