Superalkalis as building blocks of noble-metal-free CO$_{\mathrm{2}}$ activation

One of the great challenges to treat greenhouse effect is to convert CO$_{\mathrm{2}}$~into fuels. The key step for this process requires activation of the CO$_{\mathrm{2}}$~molecule. Recent experiments have shown that this can be accomplished by reacting CO$_{\mathrm{2}}$~with noble metal Au. Realizing that the addition of an electron transforms the neutral CO$_{\mathrm{2}}$~from linear to a bent structure, it was argued that the key parameter that promotes electron transfer from a metal atom to CO$_{\mathrm{2}}$~depends upon its ionization potential. We note that hetero-atomic clusters known as super-alkalies can be designed such that their ionization potential is smaller than those of alkali atoms. Using first-principles theory we have designed a variety of super-alkali species using different electron counting rules and studied their thermodynamic stability using molecular dynamics simulation. Reaction of these super-alkalies with CO$_{\mathrm{2}}$~shows that they can be ideal noble-metal free particles for CO$_{\mathrm{2}}$~activation. ~