Electrocatalytic Decomposition of Formic Acid Catalyzed by M-Embedded Graphene (M = Ni and Cu): A DFT Study

Supported Ni Single-Atom Catalysts: Synthesis, Structure, and Applications in Thermocatalytic Reactions

“…In the literature devoted to the study of the mechanism of the HCOOH decomposition to H 2 and CO 2 , there are two ways to initiate the reaction: through the formation of the formate species HCOO* (activation of the O-H bond) and through the formation of the carboxyl species *COOH (activation of the C-H bond). The second reaction route is less studied since the energy required to break the C-H bond in the formic acid molecule is usually much higher than that for the O-H bond [152,153]. Interestingly, some authors report a barrier-free pathway for the activation of the O-H bond [133,154].…”

“…Depending on a chosen catalytic system and a calculation method, both the twisting motion of formate species with an activation energy of 0.9 eV [154] and the dissociation of HCOO* into CO 2 * and H* with an activation energy of 0.87-1.06 eV are often considered to be the limiting stages of formic acid decomposition [133,152]. However, the reaction of recombination of adsorbed hydrogen atoms into the H 2 molecule also occurs [15,153].…”