Theoretical investigation of CO catalytic oxidation by a Fe–PtSe₂ monolayer

Abstract

Theoretical prediction of efficient catalytic CO oxidation over a Fe–PtSe2 monolayer.

Single-Atom Catalysts Based on the Metal–Oxide Interaction

“…In the SAC case, for the E-R mechanism, the CO molecule in the gas phase directly reacts with single atom absorbed O 2 , leaving one O atom absorbed that will react with another free CO subsequently. 463 In the SAC case, for the M-vK mechanism, PROX occurs similarly as WGS, where the O atom in the lattice surface plays the same role as O* and OH* in the L-H mechanism that oxidizes CO; then the O v produced activated O 2 . 464 However, in actual catalytic systems, there's always not only one mechanism.…”

“…Deep understanding of mechanisms is also required in research of SACs in PROX reaction. Present mechanisms can be categorized into three: Langmuir–Hinshelhood (L-H), ,, Eley–Rideal (E-R), ,, and Mars–van Krevelen (M-vK) , mechanisms.…”

“…In the SAC case, for the E-R mechanism, the CO molecule in the gas phase directly reacts with single atom absorbed O 2 , leaving one O atom absorbed that will react with another free CO subsequently …”

Phosphorene Supported Single‐Atom Catalysts for CO Oxidation: A Computational Study

“…To find the potential M−Pn SACs for CO oxidation reaction under mild conditions, we primarily screened M−Pn according to the following criteria proposed in previous studies: [78,79] 1) preferential adsorption of O 2 over CO on the catalyst; 2) the adsorption energy of CO 2 should be higher than −0.52 eV. Then we can confirm whether the reaction on the catalyst can proceed at a low temperature by calculating the energy barrier (∼ lower than 1 eV) and comparing the energy barrier with adsorption energy of molecules.…”

Graphitic carbon nitride-based nanostructures as emergent catalysts for carbon monoxide (CO) oxidation

“…176,178,179 The Eley–Rideal (ER) mechanism is also reported; this entails the direct reaction of a CO molecule with O ads to produce CO 2 (eqn (4)). 180,181 O 2 → O 2 → 2O ads CO → CO ads CO ads + O ads → CO 2 CO + O ads → CO 2 …”