MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory

Document Type : Original Research Paper

Authors

1 1 Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran 2 Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran 3 Department of Physics, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran

2 Department of Physics, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran

3 1 Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran 2 Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran 4 Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran

10.22034/jna.2021.690105

Abstract

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 twodimensional
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 were 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.

Keywords