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Nano-materials, such as metal-organic frameworks, have been considered to capture CO$_2$. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures. We perform a high-throughput screening for selective CO$_2$ capture from flue gases by using first principles thermodynamics. We find that elements with empty d orbitals selectively attract CO$_2$ from gaseous mixtures under low CO$_2$ pressures at 300 K and release it at ~450 K. CO$_2$ binding to elements involves hybridization of the metal d orbitals with the CO$_2$ $pi$ orbitals and CO$_2$-transition metal complexes were observed in experiments. This result allows us to perform high-throughput screening to discover novel promising CO$_2$ capture materials with empty d orbitals and predict their capture performance under various conditions. Moreover, these findings provide physical insights into selective CO$_2$ capture and open a new path to explore CO$_2$ capture materials.
Great enthusiasm in single atom catalysts (SACs) for the N2 reduction reaction (NRR) has been aroused by the discovery of Metal (M)-Nx as a promising catalytic center. However,the performance of available SACs,including poor activity and selectivity,
Computational screening methods have been accelerating discovery of new materials and deployment of technologies based on them in many areas from batteries and alloys to photovoltaics and separation processes. In this review, we focus on post-combust
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput structure scr
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We study numerically the adsorption of a mixture of CO$_2$ and CH$_4$ on a graphite substrate covered by graphene nanoribbons (NRs). The NRs are flat and parallel to the graphite surface, at a variable distance ranging from 6 r{A} to 14 r{A}. We show