Monolayer Amorphous Carbon Emerges as a Metal-Free Catalyst Candidate for Hydrogen Production

Researchers at the Indian Institute of Technology Gandhinagar in Gujarat have been diving deep into the world of monolayer amorphous carbon and its potential as a metal-free catalyst for the hydrogen evolution reaction (HER). Their recent findings, published in npj 2D Materials and Applications, bring together the power of first-principles simulations and machine-learned interatomic potentials to explore this material in a new light. By mixing density functional theory (DFT) with a finely-tuned MACE machine-learning potential, the team mapped out hydrogen-adsorption free energies across disordered carbon surfaces. The results were promising, revealing that about 15% of the sites they'd evaluated showed adsorption values below +0.25 eV, which is seen as a favorable range for effective catalytic activity.

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