Defect engineering for high-selection-performance of NO reduction to NH3 over CeO2 (111) surface: A DFT study

To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables, it is very critical to develop more efficient, controllable, and highly sensitive catalytic materials. In our work, we proposed that nitric oxide (NO), as a supplement to N-2 for the synthesis of ammonia, which is equipped with a lower barrier. And the study highlighted the potential of CeO2 (111) nanosheets with La doping and oxygen vacancy (OV) as a highperformance, controllable material for NO capture at the site of Vo site, and separation the process of hydrogenation. We also reported that the E-ads of -1.12 eV with horizontal adsorption and the Bader charge of N increasing of 0.53 vertical bar e vertical bar and O increasing of 0.17 vertical bar e vertical bar at the most active site of reduction-OV predicted. It is worth noting that Delta G of NORR (NO reduction reaction) shows good performance (thermodynamically spontaneous reaction) to synthesize ammonia and water at room temperature in the theoretical calculation. (C) 2021 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.

Automated summary

To reduce the greenhouse effect and develop future energy carriers, efficient, controllable, and highly sensitive catalytic materials are crucial. This study proposes the use of nitric oxide (NO) as a supplement for ammonia synthesis and investigates the potential of CeO2 (111) nanosheets with La doping and oxygen vacancy for NO capture and hydrogenation. The results show promising performance for the reduction of NO and synthesis of ammonia at room temperature.