Metal-Free Decomposition of Formic Acid on Pristine and Carbon-Doped Boron Nitride Fullerene: A DFT Study

The adsorption and decomposition of formic acid (HCOOH) on pristine and carbon doped B12N12 nanocage are investigated using density functional theory calculations. Both dehydration and dehydrogenation pathways of HCOOH are considered. Based on the present theoretical results, B11N12C nanocage can effectively decompose the HCOOH molecule with the C atom as an activation site, and the corresponding activation energy barriers for the dehydrogenation and dehydration are significantly lowered, compared with the undoped B12N12 case. The catalytic activity of the B11N12C for formic acid dehydrogenation is explored and the calculated barrier (28.2 kcal/mol) of the reaction HCOO -> CO2 + H is lower than those on the traditional noble metals. Our results reveal that the low cost B11N12C can be used as an effective metal-free catalyst for HCOOH decomposition at ambient temperature.