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作 者:Jiayao Feng Xiao Shi Ruixin Zhang Wenjing Wang Zhifeng Yan Zhihua Gao Wei Huang Lei Liu Zhijun Zuo
机构地区:[1]State Key Laboratory of Clean and Efficient Coal Utilization,Taiyuan University of Technology,Taiyuan,030024,China [2]College of Textile Engineering,Taiyuan University of Technology,Taiyuan,030024,China [3]College of Chemical Engineering and Technology,Taiyuan University of Technology,Taiyuan,030024,China
出 处:《Journal of Rare Earths》2023年第12期1938-1944,I0004,共8页稀土学报(英文版)
基 金:Project supported by the National Natural Science Foundation of China (21776197,22078214,U1910202);the Scientific and Technological Key Project of Shanxi Province (20191102003);the Scientific and Technological Key Project of Industrial Research of JinZhong (Y211018)。
摘 要:The relationship between CeO_(2) morphology(nano rods,NR;nano cubes,NC;nano octahedra,NO) and methanol synthesis from methane at low reaction temperature was studied by using density functional theory(DFT) and experiments.CeO_(2)(110) displays the lowest energy barriers among CeO_(2)(100),CeO_(2)(111) and CeO_(2)(110) surfaces due to the strongest hybridization between O 2p orbital of OH and Ce4f orbital.As a result,CeO_(2)-NR has the highest methanol yield(1.52 μmol/gcat) compared with CeO_(2)-NC(0.60 μmol/gcat)and CeO_(2)-NO(0.66 μmol/gcat) at 453 K and 101325 Pa.These results show that methanol synthesis from methane at low reaction temperature on CeO_(2)is a morphology sensitive reaction.
关 键 词:Methane into methanol Low temperature Ce0_(2) Morphology DFT Rare earths
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