典型文献
Mechanistic aspects of facet-dependent CH4/C2+selectivity over a X-Fe5C2 Fischer-Tropsch catalyst
文献摘要：
Structure-performance relationship is a complex issue in iron-catalyzed Fischer-Tropsch synthesis,and it is not easy to elucidate it by experimental investigations.First-principle calculation is a powerful method for explaining experimental results and guiding catalyst design.In this study,we investigated the reaction mechanisms of CH4 formation and C-C coupling on four x-Fe5C2 surfaces and established the kinetic equations to compare the rates of CH4 formation and C1+C1 coupling reactions and determine the CH4/C2+selectivity.The results show that the geometry of the x-Fe5C2 surfaces has little effect on the formation rate of CH4;however,the C1+C1 coupling reactions are significantly affected by the surface geometry.The C1+C1 coupling reaction rates on the terraced-like(510)and(021)surfaces are much higher than those on the stepped-like(001)and(100)surfaces.Based on these results,we established a Br?nsted-Evans-Polanyi(BEP)relationship between the effective barrier difference for CH4 formation and C1+C1 coupling(ΔEeff)and the adsorption energy of C+4H(ΔEC+4H)on x-Fe5C2 surfaces.ΔEC+4H can be used as a descriptor for CH4/C2+selectivity on different surfaces of x-Fe5C2.
文献关键词：
中图分类号：
作者姓名：
Thanh Hai Pham;Junbo Cao;Nan Song;Yueqiang Cao;Bingxu Chen;Gang Qian;Xinggui Zhou;De Chen;Xuezhi Duan
作者机构：
State Key Laboratory of Chemical Engineering,East China University of Science and Technology,130 Meilong Road,Shanghai,200237,China;Vietnam Institute for Tropical Technology and Environmental Protection,57A Truong Quoc Dung,Ho Chi Minh,Viet Nam;Department of Chemical Engineering,Norwegian University of Science and Technology,N-7491,Trondheim,Norway
文献出处：
引用格式：
[1]Thanh Hai Pham;Junbo Cao;Nan Song;Yueqiang Cao;Bingxu Chen;Gang Qian;Xinggui Zhou;De Chen;Xuezhi Duan-.Mechanistic aspects of facet-dependent CH4/C2+selectivity over a X-Fe5C2 Fischer-Tropsch catalyst)[J].绿色能源与环境（英文）,2022(03):449-456
A类：
C2+selectivity,C1+C1,terraced,Eeff,C+4H,EC+4H
B类：
Mechanistic,aspects,facet,dependent,CH4,over,Fe5C2,Fischer,Tropsch,catalyst,Structure,performance,relationship,complex,issue,iron,catalyzed,synthesis,not,easy,elucidate,by,experimental,investigations,First,principle,calculation,powerful,method,explaining,results,guiding,design,In,this,study,investigated,mechanisms,formation,coupling,four,surfaces,established,kinetic,equations,compare,rates,reactions,determine,show,that,geometry,has,little,however,significantly,affected,like,much,higher,than,those,stepped,Based,these,Br,nsted,Evans,Polanyi,BEP,between,effective,barrier,difference,adsorption,energy,used,descriptor,different
AB值：
0.452597
相似文献
机标中图分类号，由域田数据科技根据网络公开资料自动分析生成，仅供学习研究参考。
