Materials design for electrocatalytic carbon capture

We discuss our philosophy for implementation of the Materials Genome Initiative through an integrated materials design strategy, exemplified here in the context of electrocatalytic capture and separation of CO₂ gas. We identify for a group of 1:1 X-N graphene analogue materials that electro-responsive switchable CO₂ binding behavior correlates with a change in the preferred binding site from N to the adjacent X atom as negative charge is introduced into the system. A reconsideration of conductive N-doped graphene yields the discovery that the N-dopant is able to induce electrocatalytic binding of multiple CO₂ molecules at the adjacent carbon sites.