MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory
الموضوعات : Journal of Nanoanalysis
Sima Rastegar
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)
Alireza Rastkar Ebrahimzadeh
2
(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)
Jaber Jahanbin Sardroodi
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)
الکلمات المفتاحية: Photocatalyst, Water splitting, MXene, DFT Hybrid Functional,
ملخص المقالة :
Solar energy reserving and conversion into usable chemical energy withsemiconductor photocatalysts help a promising method to solve both energy andenvironmental issues. Green and efficient energy technologies are crucial wherenanoscience could change the paradigm shift from fossil fuels to renewablesources. One of the most attractive cases is solar energy utilization to earnelectricity or chemical fuel based on semiconductor nanomaterials' ability tofunction as photocatalysts promoting various oxidation and reduction reactionsunder sunlight. Recently, two-dimensional (2D) materials have attracted particularfocus because of their charming properties. We report on a novel class of twodimensionalphotocatalysts for hydrogen generation via water splitting. In thispaper, by Density Functional Theory (DFT) calculations, we investigated Hf2CO2 astwo-dimensional transition metal carbides, referred to as MXene, to understandits photocatalytic properties. Using this method, we theoretically investigatedthe structural, electronic, and optical properties of MXene-based nanostructuressuch as Hf2CO2 that were calculated using GGA-PBE and HSE06 functionals. The latticeconstant for GGA-PBE functional for Hf2CO2 is 3.3592A°. The calculated band gapsfor GGA-PBE and HSE06 functionals for two-dimensional Hf2CO2 MXene were 0.92and 1.75 eV, respectively. This MXene-based nanostructure also exhibits excellentoptical absorption performance. Hence, Hf2CO2 is a promising photocatalyticmaterial.
