Microkinetic modelling‐driven insights into water–gas shift catalysis—Towards unravelling active transition metal‐based bimetallic alloys

Abstract Amid the ongoing energy crisis, the demand for ecofriendly fuel has skyrocketed. Hydrogen (H 2 ) is a clean energy source showcasing exciting potential to be the fuel of future. It can be produced through water–gas shift (WGS) reaction. Presently, the catalysts used for WGS reaction have some limitations–thermal sintering, carbon monoxide (CO) poisoning and lack of applicability to small scale operations. To minimize these obstacles, a microkinetic model (MKM) has been developed to identify most active transition metal catalysts as well as bimetallic alloy catalysts for WGS reaction. The MKM is constructed over stepped (211) sites of transition metal catalyst using CatMAP, wherein carbon and oxygen binding energies are used as descriptors. At the reaction conditions of 573 K, and 10 bar, with an initial conversion of 10%, Cu exhibited the maximum turnover of 10 −4 s −1 and the activity trend is noted to be–Cu > Co > Pt > Ni > Rh > Ru > Pd > Au > Ag. Most of the monometallic catalysts exhibited lower turnovers due to catalyst deactivation. To eradicate this problem, bimetallic alloys of Cu, Co, Pt, and Ni‐based catalysts were explored whereby Cu 3 Rh and Cu 3 Pt were identified as potential alloy catalysts lying at the top of the volcano curve (~10 −2 s −1 ) for the reaction. Besides these, Co 3 Pt, Co 3 Pd, Cu 3 Ni, Pt 3 Cu, Ni 3 Pt, and Ni 3 Pd also exhibited turnover rates (~10 −3 s −1 ) higher than the most active monometallic catalysts. These findings reveal high‐performance catalysts, which may subsequently be tested experimentally.