Experimental and Computational Synergistic Design of Cu and Fe Catalysts for the Reverse Water–Gas Shift: A Review

水煤气变换反应 双金属片 催化作用 密度泛函理论 吸附 离解(化学) 化学 化学工程 材料科学 纳米技术 工艺工程 计算化学 物理化学 有机化学 工程类
作者
Ergys Pahija,Christopher Panaritis,Sergey Gusarov,Jalil Shadbahr,Farid Bensebaa,Gregory S. Patience,Daria C. Boffito
出处
期刊:ACS Catalysis [American Chemical Society]
卷期号:12 (12): 6887-6905 被引量:74
标识
DOI:10.1021/acscatal.2c01099
摘要

Strategies to capture and sequester ever-increasing anthropogenic CO2 emissions include adsorbing CO2 onto inorganic substrates and then storing it in reservoirs, changing land use to promote forestry, and converting CO2 to chemicals and fuels. The reverse water–gas shift (RWGS) reaction is a conversion strategy for producing CO from CO2 that provides the highest technology readiness level. Cu and alkali metals promote CO2 adsorption, Fe improves the thermal stability, and reducible supports like CeO2 accelerate the reaction rate. Density functional theory (DFT) is a practical modeling tool for evaluating the catalytic properties of materials at the atomic scale. The active phases of the Cu- and Fe-based catalysts, the effect of bimetallic compositions, the presence of promotors, and the influence of the support material are evaluated using observations from DFT simulations and experimental data. An optimal RWGS catalyst favors (1) CO2 adsorption, (2) the dissociation of CO2 or intermediate carbonate species to CO, and (3) CO desorption. Typically, a single-component catalytic plane is unfavorable for all these criteria, thus necessitating the design of an optimal multicomponent RWGS catalyst. Future DFT research is directed toward multifacet catalytic systems to understand the structural configuration of a highly active RWGS system. Experimental and characterization results complement DFT studies in the design of the optimal RWGS catalyst. Machine learning trained by literature data provides an automated approach for the inverse design of high-performance, stable, and economic catalysts for the RWGS reaction. This review encompasses experimental and computational approaches to understand the activity of RWGS catalysts.
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