Open AccessTransition-Metal-Doped SiP2 Monolayer for Effective CO2 Capture: A Density Functional Theory Study
Author(s) -
Kelvin Wang,
Xuan Luo
Publication year - 2022
Publication title -
acs omega
Language(s) - Uncategorized
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.2c05532
Subject(s) - density functional theory , monolayer , materials science , doping , adsorption , orthorhombic crystal system , vanadium , transition metal , chemical physics , silicon , nanotechnology , computational chemistry , chemistry , crystallography , optoelectronics , crystal structure , catalysis , metallurgy , biochemistry
Two-dimensional materials have exhibited great potential in mitigating climate change through sensing and capturing carbon dioxide. The interaction of CO 2 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 CO 2 on pristine and Ti-, V-, and Cr-doped monolayer SiP 2 is investigated. Doped systems exhibited significantly stronger adsorption (-0.268 to -0.396 eV) than pristine SiP 2 (-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 SiP 2 monolayers would be promising materials for CO 2 capture and removal.