【摘 要】
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To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmo-sphere and develop a future energy carrier of renewables,it is very critical to develop more efficient,controllable,and highly sensitive catalytic materials
【机 构】
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Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices,School of Materials Scienc
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To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmo-sphere 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 N2 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 high-performance,controllable material for NO capture at the site of Vo site,and separation the process of hy-drogenation.We also reported that the Eads of-1.12 eV with horizontal adsorption and the Bader charge of N increasing of 0.53|e| and O increasing of 0.17|e| at the most active site of reduction-OV predicted.It is worth noting that △G of NORR (NO reduction reaction) shows good performance (thermodynam-ically spontaneous reaction) to synthesize ammonia and water at room temperature in the theoretical calculation.
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