Mechanistic Investigations on Thermal Hydrogenation of CO2 to Methanol by Nanostructured CeO2(100): The Crystal-Plane Effect on Catalytic Reactivity
Mechanistic Investigations on Thermal Hydrogenation of CO2 to Methanol by Nanostructured CeO2(100): The Crystal-Plane Effect on Catalytic Reactivity
复制标题
纳米结构 CeO2(100) CO2 热加氢制甲醇的机理研究：晶面对催化反应活性的影响
DOI：
10.1021/acs.jpcc.9b02120
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发表时间：
2019-04
影响因子：
3.7
通讯作者：
Li Jun
中科院分区：
文献类型：
--
作者：
Zhang Wei;Ma Xue Lu;Xiao Hai;Lei Ming;Li Jun
As a key structural parameter, a crystal plane has a distinguished impact on the catalytic performance. Different exposed crystal planes exhibit different reactivities. CeO2 nanostructured powders are usually exposed to three low-index surfaces, which are (111), (110), and (100) surfaces. Because of the unique structure and low stability of the (100) surface, the investigation of the catalytic reaction mechanism on this surface is rarely involved. Here, density functional theory calculations suggest that the CeO2(100) surface exhibits the strongest reactivity for H2 oxidation, attributed to the coordination unsaturation of surface oxygen atoms. For the hydrogenation of CO2 to methanol on the defective CeO2(100) surface, CO2 is prone to adsorb at the oxygen vacancy in a nearly linear configuration and the formate pathway was verified as the dominant one. The bi-H2COO* can easily convert to bi-H2CO* with the vacancy site filled, in which bi-H2CO* serves as the key intermediate in the methanol synthesis. Thi...
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影响因子：
2.8
作者：
K. C. Waugh
通讯作者：
K. C. Waugh
影响因子：
3.7
作者：
Metiu, Horia;Chretien, Steeve;Sun, XiaoYing
通讯作者：
Sun, XiaoYing
DOI：
10.1016/0022-1902(66)80007-6
发表时间：
1966-12
期刊：
Journal of Inorganic and Nuclear Chemistry
影响因子：
--
作者：
H. Whitfield;D. Roman;A. R. Palmer
通讯作者：
H. Whitfield;D. Roman;A. R. Palmer
CeO2多孔纳米棒表面缺陷调控构建的固体受阻刘易斯对催化剂
影响因子：
16.6
作者：
Zhang S;Huang ZQ;Ma Y;Gao W;Li J;Cao F;Li L;Chang CR;Qu Y
通讯作者：
Qu Y
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J