An active catalyst for CO 2 hydrogenation likely displays a good capability of activating CO 2 and H 2 . However, a selective catalyst should also favor the formation of the desired products by interacting with hydrogen and other reaction intermediates in an appropriate manner. The use of SGD described here can be extended to other key steps and intermediates along CO 2 conversion. For instance, the stability of formate intermediate in the molecule's hydrogenation to methanol has been proposed to be crucial. Such analysis will be the subject of a separate contribution.