DFT computational insight into the catalytic dehydrogenation of formic acid for H 2 production over Cr-doped C 20 fullerene: Cr–H active center and high selectivity mechanism

Cr-doped C 20 fullerene exhibits efficient and selective catalytic performance for formic acid dehydrogenation to H 2 , with Cr–H hydride as the active center that kinetically suppresses the dehydration side reaction, as revealed by DFT calculations.