Catalytic oxidation of CO can remove toxic pollutants from gas emissions, whereas the reduction of CO₂ can provide feedstock for fossil free products. Using density functional theory with a Hubbard U correction (DFT + U), the reduction of CO₂ into CO is investigated on a reconstructed CeO_2−x(110) facet at operatingsolid oxide electrolysis conditions. A reaction pathway is identified with nudged elastic band (NEB) through adsorption of CO₂ as a monodentate carbonate, an intermediate CO₂⁻ and the transition state to the final adsorbed CO. The reaction barrier for CO₂ reduction does not depend on the temperature, whereas the back reaction for CO oxidation decrease with temperatures. Different 4d and 5d transition metals and other suitable metals are screened as dopants to increase the activity for CO₂ reduction. After the screening iridium is the most promising candidate. The same temperature dependencies are present for the Ir-doped surface as the undoped, whereas the back reaction barrier is decreased to half the undoped value. There is no evidence of destructive carbon deposition on the reconstructed CeO_2−x(110) facet.

CO的催化氧化可以从气体排放物中去除有毒污染物，而CO ₂的减少可以为不含化石的产品提供原料。使用具有Hubbard U校正（DFT + U）的密度泛函理论， 在操作的固体氧化物电解条件下，在重构的CeO _2-（_x）（110）面上研究了将CO ₂还原为CO的过程。反应途径是确定与通过CO的吸附轻推弹性带（NEB）₂作为单齿碳酸盐，中间CO ₂ ^- 。和过渡状态到最终吸附CO的反应阻挡对CO ₂还原反应不依赖于温度，而CO氧化的逆反应随温度而降低。筛选出不同的4d和5d过渡金属以及其他合适的金属作为掺杂剂，以增加CO ₂还原活性。筛选后，铱是最有前途的候选人。Ir掺杂的表面与未掺杂的表面存在相同的温度依赖性，而后反应势垒减小到未掺杂值的一半。没有证据表明在重建的CeO _{2− x}（110）面上破坏性的碳沉积。