2026-10-14T14:09:35Z https://www.scidb.cn/oai

10.57760/sciencedb.34277 2026-04-21T11:02:33Z

2026-04-21 Calculation result data doi:10.57760/sciencedb.34277 en This dataset presents computational data for single-atom catalysts supported on carbon-nitrogen monolayers. It includes the Gibbs free energy of hydrogen adsorption ΔGH*, d-band center (εd), integrated crystal orbital Hamilton population (ICOHP),  theoretical exchange current density, dissolution potential, and binding energy. These properties are essential for evaluating catalytic activity, electronic structure, and stability of the materials. single atom catalysts; hydrogen evolution reaction; first principle calculations Haicai Huang PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset http://www.doi.org/10.2139/ssrn.5362757 Science Data Bank