Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion

Advances in studies of the structural effects of supported Ni catalysts for CO2hydrogenation: from nanoparticle to single atom catalyst

“…54 If the nickel catalyst size is reduced to a SAC, CO 2 dissociative adsorption on CeO 2 supported Ni 1 becomes difficult with a Gibbs free energy change of 0.76 eV, even in the presence of an oxygen vacancy. 56 Alonso et al 57 found that a Ni-SAC, supported by MFI zeolite, adsorbs CO 2 so strongly that CO 2 cannot be dissociated to CO* and O*. It could hydrogenate CO 2 to CO, via hydrogen-assisted CO 2 dissociation (COOH pathway).…”

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

“…However, there are reports about bidentate interaction through oxygen and carbon atoms (Figure 9b) [129,136,139]. Further decomposition of CO 2 * to CO* and O* on the Ni single-atom site is impossible [140] or difficult in the absence of high temperatures (>800 • C) [141]. Therefore, for the dissociation of the C-O bond in carbon dioxide, a suitable support is usually selected that is capable of adsorbing and reducing CO 2 to the desired product [114].…”

Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reaction

“…In the present article, we address, using theory, that is, DFT calculations, the study of the RWGS reaction catalyzed by SACs supported on TMC (Mo 2 C) with different surface O coverages, particularly Cu- and Fe-based SACs. We focus on the CO 2 activation and the H 2 O formation, which involve the adsorption of reactants, direct CO 2 dissociation through the redox mechanism (CO 2 * → CO* + O*), H 2 dissociation (H 2 * → H* + H*), and water formation (2H* + O* → H 2 O*) ( Alonso et al, 2021 ).…”