本文采用第一性原理方法研究了Al5Mg2团簇对CO2分子的吸附行为．结果显示，虽然Al5Mg2团簇为20电子的幻数结构团簇具有1.61 eV的能隙，但CO2发生化学吸附所需要克服的势垒为0.14 eV ．Mg原子上由于体现出缺电子性质，CO2分子主要吸附在金属团簇中的Mg-Al键上．低的吸附势垒主要是由于CO2的加入降低了HOMO-LUMO能隙，并且克服势垒所需要的能量主要用来弯曲CO2分子．常温下，单个Al5Mg2团簇最多可以吸附6个CO2分子.%In this paper, a First-principles study is used to investigate the adsorption of CO2 by Al5Mg−2 . The calculated results show CO2 molecules can chemically be adsorbed on metal cluster by overcome a barrier of 0.14 eV. CO2 is mainly adsorbed by Al-Mg bond because Mg atom is positively charged. The low barrier is originated from the addition of CO2 molecule which increases the HOMO-LUMO gap and makes the chemical adsorption easier. The energy of barrier is mainly used to bent the adsorbed CO2 molecule. At room temperature, Al5Mg−2 can adsorb six CO2 molecule one by one.
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