中文摘要：

用密度泛函理论（DFT）研究了单金属Ni2及NiMn，NiFe，NiCo和NiCu四种双金属与γ-Al2O3之间的相互作用及其对CO2吸附的影响．通过计算NiM在MgO上结合能、电子结构以及CO2在NiM／γ-Al2O3上的吸附能发现：NiM和γ-Al2O3之间的作用是电子的，NiM和γ-Al2O3之间电子的转移数以及NiM的d-带中心的变化能表现了NiM和γ-Al2O3之间相互作用的强弱；NiM和γ-Al2O3之间相互作用的强弱直接影响催化剂对CO2的吸附能力，相互作用越强，CO2的吸附越强；除了NiCu／γ-Al2O3，其他三种负载型双金属对CO2的吸附能力均强于负载的单金属Ni催化剂，其中，NiFe／γ-Al2O3对CO2的吸附能力最强．

英文摘要：

The interactions of NiM （M=Mn, Fe, Co, Ni and Cu） with γ-Al2O3 （110） surface and their effects on the adsorption of CO2 have been investigated by using density func- tional theory （DFT） slab calculations. On the basis of binding energies and electronic structures of NiM on γ-Al2O3 as well as the CO2 adsorption energies on NiM/γ-Al2O3, we can get that the interaction between NiM and γ-Al2O3 is electronic, the transferred charge between NiM and γ-Al2O3 as well as the d-band center of NiM can reflect the interaction of NiM with γ-Al2O3 well; the interaction between NiM and γ-Al2O3 affects the adsorption ability of catalyst to CO2 directly, the stronger the interaction of NiM with γ-Al2O3is, the stronger of CO2 adsorption is; bimetal catalysts all show stronger CO2 adsorption than pure Ni catalyst except NiCu/γ-Al2O3, and NiFe catalyst shows the strongest adsorption ability to CO2.