Can Li Atoms Anchored on Boron- and Nitrogen-Doped Graphene Catalyze Dinitrogen Molecules to Ammonia? A DFT Study.

The most successful electrochemical conversion of ammonia from dinitrogen molecule reported to date is through a Li mediated mechanism. In the framework of the above fact and that Li anchored graphene is an experimentally feasible system, the present work is a computational experiment to identify the potential of Li anchored graphene as a catalyst for N to NH conversion as a function of (a) minimum number of Li atoms needed for anchoring on graphene sheets and (b) the role of chemical modification of graphene surfaces. The studies bring forth an understanding that Li anchored graphene sheets are potential catalysts for ammonia conversion with preferential adsorption of N through end-on configuration on Li atoms anchored on doped and pristine graphene surfaces.