Calculation result data
收藏DataCite Commons2026-04-21 更新2026-05-05 收录
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https://www.scidb.cn/detail?dataSetId=3b87d2bae8f547f8a5d5476e56a5011b
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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.
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Science Data Bank创建时间：
2026-04-21
