DFT+U study of CO2 reduction and CO oxidation on a reconstructed CeO(2-x)(110) facet.

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.本数据集提供了以VASP POSCAR格式存储的、用于二氧化碳还原与一氧化碳氧化反应的未掺杂与掺杂型二氧化铈（ceria）(110)晶面及重构(110)晶面的几何优化结构。针对相关学术出版物中采用吉布斯自由能（Gibbs free energy）的对应结构，本数据集同步给出了其振动频率数据。