Transition-Metal-Doped SiP2 Monolayer for Effective CO2 Capture: A Density Functional Theory Study

Two-dimensional materials have exhibited great potential in mitigating climate change through sensing and capturing carbon dioxide. The interaction of CO2 on orthorhombic silicon diphosphide remains unexplored in spite of its interesting properties such as high carrier mobility, piezoelectricity, and mechanical stability. Here, using density functional theory, the adsorption of CO2 on pristine and Ti-, V-, and Cr-doped monolayer SiP2 is investigated. Doped systems exhibited significantly stronger adsorption (-0.268 to -0.396 eV) than pristine SiP2 (-0.017 to -0.031 eV) and have the possibility of synthesis with low defect formation energies. Our results on adsorption energy, band structure, partial density of states, and charge transfer conclude that titanium- and vanadium-doped SiP2 monolayers would be promising materials for CO2 capture and removal.

Automated summary

Two-dimensional materials, specifically doped SiP2 monolayers, have shown great potential for the adsorption and removal of CO2, which is crucial for mitigating climate change.