  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.
