典型文献
DFT Study on the Catalytic Role of α-MoC(100)in Methanol Steam Reforming
文献摘要：
In this work,we investigated the methanol steam reforming(MSR)reaction(CH3OH+H2O→CO2+3H2)catalyzed by α-MoC by means of density functional theory calculations.The ad-sorption behavior of the relevant intermediates and the kinetics of the elementary steps in the MSR reaction are systematically investigated.The results show that,on the α-MoC(100)sur-face,the O-H bond cleavage of CH3OH leads to CH3O,which subsequently dehydrogenates to CH2O.Then,the formation of CH2OOH between CH2O and OH is favored over the de-composition to CHO and H.The sequential dehydrogenation of CH2OOH results in a high selectivity for CO2.In contrast,the over-strong adsorption of the CH2O intermediate on the α-MoC(111)surface leads to its dehydrogenation to CO product.In addition,we found that OH species,which is produced from the facile water activation,help the O-H bond breaking of intermediates by lowering the reaction energy barrier.This work not only reveals the catalytic role played by α-MoC(100)in the MSR reaction,but also provides theoretical guidance for the design of α-MoC-based catalysts.
文献关键词：
中图分类号：
作者姓名：
Juan Li;Qiang Wan;Guizhu Lin;Sen Lin
作者机构：
State Key Laboratory of Photocatalysis on Energy and Environment,College of Chemistry,Fuzhou University Fuzhou 350002,China;Fujian Chuanzheng Communications College,Fuzhou 350007,China
文献出处：
引用格式：
[1]Juan Li;Qiang Wan;Guizhu Lin;Sen Lin-.DFT Study on the Catalytic Role of α-MoC(100)in Methanol Steam Reforming)[J].化学物理学报（英文版）,2022(04):639-646
A类：
CH3OH+H2O,CO2+3H2,dehydrogenates,CH2OOH
B类：
DFT,Study,Catalytic,Role,MoC,Methanol,Steam,Reforming,In,this,work,investigated,methanol,steam,reforming,MSR,reaction,catalyzed,by,means,density,functional,theory,calculations,behavior,relevant,intermediates,kinetics,elementary,steps,are,systematically,results,show,that,bond,cleavage,leads,which,subsequently,Then,formation,between,favored,over,composition,CHO,sequential,dehydrogenation,high,selectivity,contrast,strong,adsorption,surface,its,product,addition,found,species,produced,from,facile,water,activation,help,breaking,lowering,energy,barrier,This,not,only,reveals,catalytic,role,played,but,also,provides,theoretical,guidance,design,catalysts
AB值：
0.51428
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