CrSi2N4 monolayer is stable with 0.58-2.16 eV indirect bandgap, high absorption, 3.5 mW/mK² thermoelectric power factor, and strain-reduced hydrogen adsorption energy to 0.46 eV for better HER.
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Combining theory and experiment in electrocatalysis: Insights into materials design
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EU-CONCERT prioritizes systematic cross-method and theory-experiment benchmarks for constant-potential DFT, solvation, free-energy sampling, and machine-learning potentials at electrified solid-liquid interfaces.
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Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer
CrSi2N4 monolayer is stable with 0.58-2.16 eV indirect bandgap, high absorption, 3.5 mW/mK² thermoelectric power factor, and strain-reduced hydrogen adsorption energy to 0.46 eV for better HER.
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Atomistic Modeling for Electro-chemical Reactions
EU-CONCERT prioritizes systematic cross-method and theory-experiment benchmarks for constant-potential DFT, solvation, free-energy sampling, and machine-learning potentials at electrified solid-liquid interfaces.