Theoretical Studies of the Interaction Between CO_2 and Ni_5Ga_3(010) Surface

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摘要:

采用密度泛函理论,在Slab模型下,研究了CO_2在Ni_5Ga_3合金(010)面上的吸附确定了CO_2在Ni_5Ga_3(010)面上的吸附位点、吸附构型和吸附能,并对吸附成因进行了仔细分析.计算结果表明,CO_2在富Ni面上的吸附较贫Ni面上稳定,η~2-CO*结构是CO_2的优势吸附构型.电子结构分析结果显示,CO_2的4σ_g,3σ_u,1π_g,2π_u轨道与表面Ni原子dxz和d_z^2轨道之间的相互作用是CO_2能够稳定吸附于表面的主要因素.

Density functional theory （DFT） and slab model were used to study the interaction between GO2 and Ni5Ga3 （010） surface. The adsorption geometry and energies were calculated, the driving force for the adsorption of CO2 was dis cussed. The results show that the CO2 prefers Ni-rich surface and the predominant adsorption configuration is η2 - C, O＊. Den sity of state and wave function analysis indicate that the mixing of 4σg ,3σi ,1πg ,2πuorbitals of CO2 with dxz and dz2states of Ni are responsible for the adsorption of CO2 on Ni3Ga5 （010） surface.

作者:

陈琳册曹益林

机构地区:

betway官方app 化学化工学院

出处:

《betway官方app 学报：自然科学版》 CAS 北大核心 2016年第3期75-78,124,共5页

基金:

河南省自然科学基金资助(532221)

关键词:

Ni5Ga3合金 CO2吸附电子结构密度泛函理论

Ni5 Ga3 Alloy CO2adsorption, electronic structure density Junctional theory

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