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Single-Layer GaInSe₃: Promising Water-Splitting Photocatalyst with Solar Conversion Efficiency over 30% from Theoretical Calculations.

ABSTRACT: Hydrogen energy from solar water-splitting is known as an ideal method with which to address the energy crisis and global environmental pollution. Herein, the first-principles calculations are carried out to study the photocatalytic water-splitting performance of single-layer GaInSe₃ under biaxial strains from -2% to +2%. Calculations reveal that single-layer GaInSe₃ under various biaxial strains has electronic bandgaps ranging from 1.11 to 1.28 eV under biaxial strain from -2% to +2%, as well as a completely separated valence band maximum and conduction band minimum. Meanwhile, the appropriate band edges for water-splitting and visible optical absorption up to ~3 × 10⁵ cm^-1 are obtained under biaxial strains from -2% to 0%. More impressively, the solar conversion efficiency of single-layer GaInSe₃ under biaxial strains from -2% to 0% reaches over 30%. The OER of unstrained single-layer GaInSe₃ can proceed without co-catalysts. These demonstrate that single-layer GaInSe₃ is a viable material for solar water-splitting.

SUBMITTER: Liu LL

PROVIDER: S-EPMC10574629 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature

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Single-Layer GaInSe3: Promising Water-Splitting Photocatalyst with Solar Conversion Efficiency over 30% from Theoretical Calculations.

Liu Li-Li LL Tang Ru-Fei RF Li De-Fen DF Tang Ming-Xia MX Mu Bing-Zhong BZ Hu Zheng-Quan ZQ Wang Shi-Fa SF Wen Yu-Feng YF Wu Xiao-Zhi XZ

Molecules (Basel, Switzerland) 20230928 19

Hydrogen energy from solar water-splitting is known as an ideal method with which to address the energy crisis and global environmental pollution. Herein, the first-principles calculations are carried out to study the photocatalytic water-splitting performance of single-layer GaInSe3 under biaxial strains from -2% to +2%. Calculations reveal that single-layer GaInSe3 under various biaxial strains has electronic bandgaps ranging from 1.11 to 1.28 eV under biaxial strain from ...[more]

PMID: 37836703

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Project description:IntroductionHydrogen is considered as a clean alternative green energy future fuel. Since the Honda-Fujishima effect for photoelectrochemical water splitting is known, there has been a substantial boost in this field. Numerous photocatalysts based on metals, semiconductors, and organic-inorganic hybrid-systems have been proposed. Several factors limit their efficiency, e.g., a stable PEC-WS setup, absorbing visible light, well-aligned band energy for charge transfer, electrons and holes, and their separation to avoid recombination and limited water redox reactions. Metallic doping and impregnation of stable and efficient co-catalysts such as Pt, Ag, and Au showed enhanced PEC-WS. We used Cobalt-based co-catalyst with molybdenum oxysulfide photocatalyst for effectual solar-driven water splitting.ObjectivesTo develop photocatalysts for efficient PEC processes capable of absorbing sufficient visible light, good band energy for effective charge transfer, inexpensive, significant solar-to-chemical energy conversion efficiencies. Above all, it is developing such PEC-WS systems that will be commercially viable for renewable energy resources.MethodsWe prepared Molybdenum oxysulphide-cobalt phosphate photocatalyst for PEC-WS through a facile hydrothermal route using ammonium heptamolybdate, thiourea, and metallic Cobalt precursors.ResultsAn effectual photocatalyst is produced for solar-driven water splitting. The conformal morphology of MoOxSy-CoPi nanoflowers is a significant feature, as observed under FE-SEM and HR-TEM. XRD confirmed the degree of purity and orthorhombic crystal structure of MoOxSy-CoPi. EDX and XPS identify the elemental compositions and corresponding oxidation states of each atom. A 2.44 eV band-gap energy is calculated for MoOxSy-CoPi from the diffused reflectance spectrum. Photo- Electrochemical Studies (PEC) under 1-SUN solar irradiation revealed 7-8 folds enhanced photocurrent (∼ 3.5 mA/cm2) generated from MoOxSy-CoPi/FTO in comparison to Co-PI/FTO (∼ 0.5 mA/cm2) and MoOxSy-/FTO respectively, within 0.5 M Na2SO4 electrolyte (@pH=7) and standard three electrodes electrochemical cell.ConclusionOur results showed MoOxSy-CoPi as promising photocatalyst material for improved solar-driven photoelectrochemical water splitting system.

Dataset Information

Single-Layer GaInSe₃: Promising Water-Splitting Photocatalyst with Solar Conversion Efficiency over 30% from Theoretical Calculations.

Publications

Single-Layer GaInSe<sub>3</sub>: Promising Water-Splitting Photocatalyst with Solar Conversion Efficiency over 30% from Theoretical Calculations.

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