  In recent years, the scientific community has given more and more attention
to the issue of climate change and global warming, which is largely attributed
to the massive quantity of carbon dioxide emissions. Thus, the demand for a
carbon dioxide capture material is massive and continuously increasing. In this
study, we perform first-principle calculations based on density functional
theory to investigate the carbon dioxide capture ability of pristine and doped
beryllonitrene. Our results show that carbon dioxide had an adsorption energy
of -0.046 eV on pristine beryllonitrene, so it appears that beryllonitrene has
extremely weak carbon dioxide adsorption ability. Pristine beryllonitrene could
be effectively doped with Lithium atoms, and the resulting Li-doped
beryllonitrene had much stronger interactions with carbon dioxide than pristine
beryllonitrene. The adsorption energy for carbon dioxide on Li-doped
beryllonitrene was -0.408 eV. The adsorption of carbon dioxide on Li-doped
beryllonitrene greatly changed the charge density, projected density of states,
and band structure of the material, demonstrating that it was strongly
adsorbed. This suggests that Li-doping is a viable way to enhance the carbon
dioxide capture ability of beryllonitrene and makes it a possible candidate for
an effective CO$_2$ capture material.
