CAJ | 학술논문

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.
본문채용제일성원리방법연구료Al5Mg2단족대CO2분자적흡부행위．결과현시，수연Al5Mg2단족위20전자적환수결구단족구유1.61 eV적능극，단CO2발생화학흡부소수요극복적세루위0.14 eV ．Mg원자상유우체현출결전자성질，CO2분자주요흡부재금속단족중적Mg-Al건상．저적흡부세루주요시유우CO2적가입강저료HOMO-LUMO능극，병차극복세루소수요적능량주요용래만곡CO2분자．상온하，단개Al5Mg2단족최다가이흡부6개CO2분자.
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.