典型文献
Insights into Syngas to Methanol Conversion on Cr2O3 Oxide from First-Principles-based Microkinetic Simulations
文献摘要：
Cr2O3 has been recognized as a key oxide com-ponent in bifunctional catalysts to produce bridging intermediate,e.g.,methanol,from syngas.By combining density functional the-ory calculations and microkinetic modeling,we computationally studied the surface structures and catalytic activities of bare Cr2O3(001)and(012)surfaces,and two reduced(012)surfaces covered with dissociative hydrogens or oxygen vacancies.The reduction of(001)surface is much more difficult than that of(012)surface.The stepwise or the concerted reaction path-ways were explored for the syngas to methanol conversion,and the hydrogenation of CO or CHO is identified as rate-determining step.Microkinetic modeling reveals that(001)surface is inactive for the reaction,and the rates of both reduced(012)surfaces(25-28 s-1)are about five times higher than bare(012)surface(4.3 s-1)at 673 K.These theoretical re-sults highlight the importance of surface reducibility on the reaction and may provide some implications on the design of individual component in bifunctional catalysis.
文献关键词：
中图分类号：
作者姓名：
Wen-De Hu;Jun Ke;Yang-Dong Wang;Chuan-Ming Wang;Wei-Min Yang
作者机构：
State Key Laboratory of Green Chemical Engineering and Industrial Catalysis,Sinopec Shanghai Re-search Institute of Petrochemical Technology,Shanghai 201208,China
文献出处：
引用格式：
[1]Wen-De Hu;Jun Ke;Yang-Dong Wang;Chuan-Ming Wang;Wei-Min Yang-.Insights into Syngas to Methanol Conversion on Cr2O3 Oxide from First-Principles-based Microkinetic Simulations)[J].化学物理学报（英文版）,2022(04):655-663
A类：
Syngas,Microkinetic,hydrogens
B类：
Insights,into,Methanol,Conversion,Cr2O3,Oxide,from,First,Principles,Simulations,has,been,recognized,key,oxide,bifunctional,catalysts,produce,bridging,intermediate,methanol,syngas,By,combining,density,ory,calculations,microkinetic,modeling,computationally,studied,structures,catalytic,activities,bare,surfaces,two,reduced,covered,dissociative,oxygen,vacancies,reduction,much,more,difficult,that,stepwise,concerted,reaction,path,ways,were,explored,conversion,hydrogenation,CHO,identified,determining,reveals,inactive,rates,both,about,five,times,higher,These,theoretical,sults,highlight,importance,reducibility,may,provide,some,implications,design,individual,component,catalysis
AB值：
0.585533
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