DFT+U study of CO2 reduction and CO oxidation on a reconstructed CeO(2-x)(110) facet.
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https://zenodo.org/record/3929252
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资源简介：
Optimised structures of ceria (110) and reconstructed (110) facets for CO2 reduction and CO oxidation with and without doping in VASP POSCAR format. Vibrational frequencies are given for structures where Gibbs free energies are used in associated publication.
创建时间：
2020-10-21
