First-principles studies of melem/carbonaceous interfaces AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2024.112883

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Highlights • The melem/graphene and melem/graphite interfaces were characterized. • Changes in the electronic structure and surface-related parameters of the new organic/organic interface were analysed. • Carbon dioxide adsorption on melem/graphene versus graphene was studied. Through first-principles simulations, we studied the properties of organic/organic interfaces as melem was adsorbed on graphene or graphite. The interaction between molecule and substrate was quantified through the adsorption energy. This parameter results from changes in the geometry of the system, partial charge transfer process and generation of a net interfacial dipole. Different adsorption positions on pristine and defective surfaces were analysed. Defective graphene sheets are more flexible than pristine ones, favouring adsorption. However, surface defects on graphite terrace are not preferential adsorption sites. These modified materials have different electronic structures and amino groups. Thus, they can be used as catalysts since they improve the carbon dioxide uptake by hydrogen bond interactions. Graphical abstract Download : Download high-res image (351KB) Download : Download full-size image