Selective HER Activation of Monolayer CrCl3 by Transition-Metal Functionalization
Published in Submitted to Computational Materials Science, 2026
Recommended citation: GOMEZ QUISPE, J. R., PRIMO SAPILLADO, C. R., MEDINA, M., ROJAS-AYALA, C., & AUTRETO, P. A. S. (2026). Selective HER Activation of Monolayer $\text{CrCl}_3$ by Transition-Metal Functionalization. Submitted to Computational Materials Science.
This research uses Density Functional Theory (DFT) calculations to explore how transition-metal functionalization (Co, Fe, Ni) selectively activates chromium trichloride ($\text{CrCl}_3$) monolayers for the Hydrogen Evolution Reaction (HER).
| Doping with transition metals creates spin-polarized active sites that significantly lower the Gibbs free energy of hydrogen adsorption ($ | \Delta G_H | $), improving catalytic efficiency. |