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Density functional theory approach to CO2 adsorption on a spinel mineral: determination of binding coordination

机译：尖晶石矿物质中CO2吸附的密度泛函理论方法：结合协调的测定

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摘要

The mechanism of the adsorption of CO2 onto various sites of MgAl2O4 (100), in particular with regards to binding coordination, was investigated using density functional theory (DFT) calculations. Of the available sites, CO2 binding was calculated to be strongly adsorbed to oxygen atoms on the octahedral Al3+ and tetrahedral Mg2+ sites, with adsorption energy values of -1.60 eV and -1.86 eV, respectively, which was attributed to the small band gap of the CO2-MgAl2O4 system. It is clearly found that strongly adsorbed CO2 molecules bound to MgAl2O4 using polydentate (e.g., bidentate and tridentate) bonds. We also simulated the adsorption of multiple CO2 molecules on MgAl2O4, and found three of eight CO2 molecules to be strongly adsorbed using tridentate bonds onto the MgAl2O4 surface, with an interaction energy of -0.61 eV. The other five CO2 molecules were also adsorbed, but weakly, i.e., using physical interactions with a modest binding energy of <0.10 eV and at a relatively long distance from the MgAl2O4 surface.
机译：使用密度函数理论（DFT）计算研究了CO2在MgAl2O4（100）的各个位点上的机制，特别是关于结合配位研究。在可用的位置，计算CO 2结合以在八面体Al3 +和四面体Mg2 +位点上被强烈吸附到氧原子上，其吸附能量值分别为-1.60eV和-1.86eV，其归因于该的小带隙CO2-MGAL2O4系统。清楚地发现，使用多弥合（例如，二齿和三齿）键合结合MgAl2O4的强吸附的CO 2分子。我们还模拟了在MgAl2O4上的多CO 2分子的吸附，并发现使用三齿键在MgAl2O4表面上强烈地吸附的八种CO 2分子中的三种，其相互作用能量为-0.61eV。另外的五种CO 2分子也吸附，但弱，即，使用与<0.10eV的适度结合能的物理相互作用和距MgAl2O4表面相对长的距离。

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  • 来源
    《RSC Advances》 |2016年第34期|共5页
  • 作者

    Moon Hye Sook; Kwon Soonchul; Kwon Sung Hyun; Cho Min; Seo Jeong Gil; Lee Seung Geol;

  • 作者单位

    Pusan Natl Univ Dept Organ Mat Sci &

    Engn Busandaehak Ro 63Beon Gil Busan 46241 South Korea;

    Pusan Natl Univ Sch Urban Architecture &

    Civil Engn Busandaehak Ro 63Beon Gil Busan 46241 South Korea;

    Pusan Natl Univ Dept Organ Mat Sci &

    Engn Busandaehak Ro 63Beon Gil Busan 46241 South Korea;

    Chonbuk Natl Univ Coll Environm &

    Bioresource Sci Adv Inst Environm &

    Biosci Div Biotechnol Iksan 54596 South Korea;

    Myongji Univ Dept Energy Sci &

    Technol 116 Myongji Ro Yongin 17058 Gyeonggi Do South Korea;

    Pusan Natl Univ Dept Organ Mat Sci &

    Engn Busandaehak Ro 63Beon Gil Busan 46241 South Korea;

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  • 正文语种 eng
  • 中图分类 化学;
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