Interaction Mechanism of CO2 Ambient Adsorption on Transition-Metal-Coated Boron Sheets

Authors

  • Dr. Truong Ba Tai,

    1. Department of Chemistry, University of Leuven, Celestijnenlaan, 200F, 3001 Leuven (Belgium), Fax: (+32) 16-327992
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  • Prof. Dr. Minh Tho Nguyen

    Corresponding author
    1. Department of Chemistry, University of Leuven, Celestijnenlaan, 200F, 3001 Leuven (Belgium), Fax: (+32) 16-327992
    2. Institute for Computational Science and Technology at HoChiMinh City (ICST), QuangTrung Software Center, HoChiMinh City (Vietnam)
    • Department of Chemistry, University of Leuven, Celestijnenlaan, 200F, 3001 Leuven (Belgium), Fax: (+32) 16-327992
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Abstract

original image

Getting attached: Ca- and Sc-coated α-boron sheets are excellent absorbents for ambient CO2 capture with remarkably high adsorption energies (Eads) up to 3.0 eV (see figure). More importantly, the interaction mechanism between Sc and boron substrate and CO2 in chemisorption configurations is nonclassical and emerges in a two-step process.

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