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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.
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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
Affiliated Colleges: