Stable single iron atom within two-dimensional porphyrin sheet catalysis for CO oxidation: A computational investigation

Computational Screening of Pt1@Ti3C2T2 (T = O, S) MXene Catalysts for Water–Gas Shift Reaction

“…The single-atom catalyst (SAC), − a new concept first proposed by Zhang, Li, and Liu et al, is regarded as one of the landmark studies in heterogeneous catalysis. In the past decade, a series of new concepts related to SACs have been derived based on the static and dynamic active center of the reaction and the atomic type of the active center, such as dynamic single-atom catalysts (DSACs), , single-cluster catalysts (SCCs), − which include the so-called dual-atom-site catalysts (DASCs), − single-atom alloy (SAA), − and nanosingle-atom-site catalysts (NSASCs). − Currently, SACs have been widely used in diverse photocatalytic, electrocatalytic, and thermal catalytic reactions such as CO oxidation, − H 2 production, CO 2 reduction, − N 2 fixation, − NO oxidation, WGS reaction, − and so on, − owing to their excellent catalytic activity and selectivity, clear-cut coordination environment of active centers, and the maximum atomic utilization of metals. − Especially, Lin et al reported a new SAC Ir 1 /FeO x , which shows higher catalytic activity than its cluster or nanoparticle counterpart, and even than the most active Au- or Pt-based catalysts for WGS reaction. Combined with experimental results, Liang et al systematically studied the catalytic mechanism of the WGS reaction using first-principles calculations, and proposed a new dual metal active site synergistic redox mechanism.…”