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 experim...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.展开更多
基金Fundamental Research Funds for the Central Universities of China(SWJTU09ZT24, SWJTU09BR153, SWJTU09CX055, SWJTU11ZT16, SWJTU11ZT31)National Natural Science Foundation(50872116, 51072168, 51102199, 51202202, 51271155)+4 种基金the PCSIRT of the Ministry of Education of China(IRT0751)the Specialized Research Fund for the Doctoral Program of Higher Education(200806130023)National Magnetic Confinement Fusion Science Program(2011GB112001)Program of International S&T Cooperation(S2013ZR0595)Science Foundation of Sichuan Province(2011JY0031, 2011JY0130)
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)。
文摘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.
