| CO_2与Ni_5Ga_3(010)表面相互作用的理论研究 |
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| 作者单位： | ;1.河南师范大学化学化工学院 |
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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d_(xz)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.
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| 关 键 词： | Ni5Ga3合金 CO2吸附 电子结构 密度泛函理论 |
Theoretical Studies of the Interaction Between CO_2 and Ni_5Ga_3(010) Surface |
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| Affiliation: | ,School of chemistry and chemical engineering,Henan Normal University |
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| Abstract: | Density functional theory(DFT)and slab model were used to study the interaction between CO_2 and Ni_5Ga_3(010)surface.The adsorption geometry and energies were calculated,the driving force for the adsorption of CO_2 was discussed.The results show that the CO_2 prefers Ni-rich surface and the predominant adsorption configuration is η~2-C,O*.Density of state and wave function analysis indicate that the mixing of 4σ_g,3σ_u,1π_g,2π_u orbitals of CO_2 with d_(xz) and d_z~2 states of Ni are responsible for the adsorption of CO_2 on Ni_5Ga_3(010)surface. |
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| Keywords: | Ni5Ga3 Alloy CO2 adsorption electronic structure density functional theory |
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