The electronic field effects on the adsorption of CO on Pd(100) A theoretical study of poisoning

来源 :第五届全国计算原子与分子物理学术会议 | 被引量 : 0次 | 上传用户：smiletonyfrank

【摘要】

：

　　We employ ab initio calculations with PBEsol method to carry out the properties of the adsorption of CO on Pd(100)under an external electric field.The adsor

【作者】

：

Shuying Kang Jiguang Du Gang Jiang

【机构】

：

InstituteofAtomicandMolecularPhysics,SichuanUniversity,Chengdu610065,ChinaCollegeofPhysicalSciencean

【出处】

：

第五届全国计算原子与分子物理学术会议

【发表日期】

：

2014年7期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

　　We employ ab initio calculations with PBEsol method to carry out the properties of the adsorption of CO on Pd(100)under an external electric field.The adsorption characteristics,such as the preferential adsorption site,charge distribution,electronic properties and vibrational frequencies,are discussion in detail.Our results demonstrate that the orientation of polar molecule CO on Pd(100)is effected by the external electric field direction.Thus,we conclude that the poisoning effect of CO can be decreased by adding a proper electric field.

其他文献

分子振转能谱中隐藏的物理意义

研究简介使用我们新建立的研究双原子分子转动能级和振转相互作用能的转动代数方法(AMr),挖掘获得了隐藏在双原子分子实验振转能级子集合[EυJ] 中的分子纯转动能级{εJ }和

会议

用代数-能量自洽法研究双原子分子解析势能函数

研究简介在孙卫国课题组提出的计算双原子分子完全振动能谱及离解能的代数方法(AlgebraicMethod,AM)和研究双原子分子解析势能函数的能量自洽法(Energy Consistent Method,EC

会议

探索隐藏在分子振转能谱中的未知物理

研究简介原子分子物理学家和物理化学家研究双原子分子振动-转动能谱{EυJ}已有约100 余年.迄今人们已能使用多种实验方法获得很多双原子分子的精确振转能谱的某个能谱子集合

会议

SYSTEMATIC CALCULATIONS OF ENERGY LEVELS ANDRADIATIVE RATES OF C-LIKE IONS WITH Z=13-36 USING AN COM

In the present work,we report the energy levels,and electric dipole,magnetic dipole,electric quadrupole and magnetic quadrupole transition properties for 46 lev

会议

State Resolved Time Dependent Wave Packet and Quasiclassical Trajectory Studies of the Adiabatic Rea

Time dependent wave packet(TDWP)and quasiclassical trajectory(QCT)calculations have been carried out for the reaction S(3P)+ HD(X1∑g+)at the lowest 13A" state

会议

The influence of vibrational states on high harmonic generation and isolated attosecond pulse from N

In strong-field physics,High-order harmonic generation(HHG)from molecules has attracted much attention in recent years [1].It can be used as tools for measuring

会议

Variation of two-photon absorption cross sections and optical limiting of compounds induced by a sta

　　By numerically solving the Maxwell-Bloch equations using an iterative predictor-corrector finite-difference time-domain(FDTD)technique [1],we investigate pr

会议

Quantum Dynamics Study of Vibrational Excitation and Energy Efficiency in Surmounting Energy Barrier

The reactions of Cl,F and O atoms with methane recently have been the focus of experimental1-3 and theoretical4-8 investigations to study mode selective enhance

会议

Theoretical study of the electron capture process in collisions of Be+ with He(1s2 1S)

The charge-transfer processes at low collision energies have got significant attention because of their importance not only in basic atomic physic but also in v

会议

Transport coefficients and entropy-scaling law in liquid iron,tantalum and molybdenum under high pre

Molecular dynamics simulations were applied to study the structural and transport properties,includingthe pair distribution function,the structure factor,the pa

会议

The electronic field effects on the adsorption of CO on Pd(100) A theoretical study of poisoning

其他学术论文