Chemical Bonding and Activity of Atomically Dispersed Silicon in Two- and Three-Dimensional Materials
JOURNAL OF PHYSICAL CHEMISTRY LETTERS(2023)
摘要
On the basis of the especially tunable electronic property of Si, several kinds of nanomaterials with atomically dispersed Si were constructed and characterized by extensive first-principles calculations and ab initio molecular dynamics (AIMD) simulations. The new-type Si-(X equivalent to Y)( n) wide-bandgap semiconductors featuring through-space d-pi* hyperconjugation exhibit unique properties in photoelectric conversion, photoconductivity, structural mechanics, etc. The SiC(8 )siligraphene with the planar tetracoordinate Si (ptSi) has a high lithium-storage capacity and comparably facile surface migration behaviors of both Li and Li+, making it a promising anode material for high-performance Li-ion batteries. The atomically dispersed Si sites of 2D monolayer materials, such as ptSi and three- and four-coordinated Si atoms, generally exhibit remarkable catalytic activity toward CO2 activation with different electron mechanisms, resulting in different scaling relations between the activity and the p-band center. The computational findings enrich the understanding of structural and chemical properties of silicon and open up avenues for developing Si-based functional materials.
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