Intermediates-induced CO Reduction Reaction Activity at Single-Atom M-N (M=Fe, Co, Ni) Sites.

Single-atom M-N (M=Fe, Co, Ni) catalysts exhibit high activity for CO reduction reaction (CO RR). However, the CO RR mechanism and the origin of activity at the single-atom sites remain unclear, which hinders the development of single-atom M-N catalysts. Here, using density functional theory calculations, we reveal intermediates-induced CO RR activity at the single-atom M-N sites.

Potential-Dependent Active Moiety of Fe-N-C Catalysts for the Oxygen Reduction Reaction.

The real active moiety of Fe-N-C single-atom catalysts (SACs) during the oxygen reduction reaction (ORR) depends on the applied potential. Here, we examine the ORR activity of various SAC active moieties (Fe-N, Fe-(OH)N, Fe-(O)N, and Fe-(OH)N) over a wide potential window ranging from -0.8 to 1.

Oxyanion Engineering Suppressed Iron Segregation in Nickel-Iron Catalysts Toward Stable Water Oxidation.

Nickel-iron catalysts represent an appealing platform for electrocatalytic oxygen evolution reaction (OER) in alkaline media because of their high adjustability in components and activity. However, their long-term stabilities under high current density still remain unsatisfactory due to undesirable Fe segregation. Herein, a nitrate ion (NO ) tailored strategy is developed to mitigate Fe segregation, and thereby improve the OER stability of nickel-iron catalyst.

Subsurface Engineering Induced Fermi Level De-pinning in Metal Oxide Semiconductors for Photoelectrochemical Water Splitting.

Photoelectrochemical (PEC) water splitting is a promising approach for renewable solar light conversion. However, surface Fermi level pinning (FLP), caused by surface trap states, severely restricts the PEC activities. Theoretical calculations indicate subsurface oxygen vacancy (sub-O ) could release the FLP and retain the active structure.

Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction.

Single-atom Fe-N-C catalysts has attracted widespread attentions in the oxygen reduction reaction (ORR). However, the origin of ORR activity on Fe-N-C catalysts is still unclear, which hinder the further improvement of Fe-N-C catalysts. Herein, we provide a model to understand the ORR activity of Fe-N site from the spatial structure and energy level of the frontier orbitals by density functional theory calculations.