典型文献
Effects of Vibrational and Rotational Excitations on Dissociative Chemisorption Dynamics of N2 onFe(111)
文献摘要：
The dissociative chemisorption of N2 is the rate-limiting step for ammonia synthesis in industry.Here,we investigated the role of initially vibrational excitation and ro-tational excitation of N2 for its reactiv-ity on the Fe(111)surface,based on a re-cently developed six-dimensional potential energy surface.Six-dimensional quantum dynamics study was carried out to investi-gate the effect of vibrational excitation for incidence energy below 1.6 eV,due to sig-nificant quantum effects for this reaction.The effects of vibrational and rotational excitations at high incidence energies were revealed by quasiclassical trajectory calculations.We found that raising the translational energy can enhance the dissociation probability to some extent,however,the vibrational excitation or rotational excitation can promote disso-ciation more efficiently than the same amount of translational energy.This study provides valuable insight into the mode-specific dynamics of this heavy diatom-surface reaction.
文献关键词：
中图分类号：
作者姓名：
Huixia Shi;Tianhui Liu;Yanlin Fu;Hao Wu;Bina Fu;Dong H.Zhang
作者机构：
Zhang Dayu School of Chemistry,Dalian University of Technology Dalian 116024,China;State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China
文献出处：
引用格式：
[1]Huixia Shi;Tianhui Liu;Yanlin Fu;Hao Wu;Bina Fu;Dong H.Zhang-.Effects of Vibrational and Rotational Excitations on Dissociative Chemisorption Dynamics of N2 onFe(111))[J].化学物理学报（英文版）,2022(03):443-450
A类：
Vibrational,Dissociative,onFe,quasiclassical
B类：
Effects,Rotational,Excitations,Chemisorption,Dynamics,N2,dissociative,chemisorption,rate,limiting,step,ammonia,synthesis,industry,Here,investigated,role,initially,vibrational,its,reactiv,surface,cently,developed,six,dimensional,potential,energy,Six,quantum,dynamics,study,was,carried,out,incidence,below,eV,due,nificant,effects,this,reaction,rotational,excitations,high,energies,were,revealed,by,trajectory,calculations,We,found,that,raising,translational,enhance,dissociation,probability,some,extent,however,promote,more,efficiently,than,same,amount,This,provides,valuable,insight,into,mode,specific,heavy,diatom
AB值：
0.545317
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