MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory
Alireza Rastkar Ebrahimzadeh
1
(
Department of Physics, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran
)
Sima Rastegar
2
(
Department of Physics, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran
)
Jaber Jahanbin Sardroodi
3
(
Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran
)
الکلمات المفتاحية: DFT, Photocatalyst, Water splitting, MXene, Hybrid Functional,
ملخص المقالة :
Solar energy reserving and conversion into usable chemical energy with semiconductor photocatalysts help a promising method to solve both energy and environmental issues. Green and efficient energy technologies are crucial where nanoscience could change the paradigm shift from fossil fuels to renewable sources. One of the most attractive cases is solar energy utilization to earn electricity or chemical fuel based on semiconductor nanomaterials ability to function as photocatalysts promoting various oxidation and reduction reactions under sunlight. Recently, two-dimensional (2D) materials have attracted particular focus because of their charming properties. We report on a novel class of two-dimensional photocatalysts for hydrogen generation via water splitting. In this paper, by Density Functional Theory (DFT) calculations, we investigated Hf2CO2 as two-dimensional transition metal carbides, referred to as MXene, to understand its photocatalytic properties. Using this method, we theoretically investigated the structural, electronic, and optical properties of MXene-based nanostructures such as Hf2CO2 that calculated using GGA-PBE and HSE06 functionals. The lattice constant for GGA-PBE functional for Hf2CO2 is 3.3592A°. The calculated band gaps for GGA-PBE and HSE06 functionals for two-dimensional Hf2CO2 MXene were 0.92 and 1.75 eV, respectively. This MXene-based nanostructure also exhibits excellent optical absorption performance. Hence, Hf2CO2 is a promising photocatalytic material.
