Water–gas shift reaction | EPFL Graph Search

The water–gas shift reaction (WGSR) describes the reaction of carbon monoxide and water vapor to form carbon dioxide and hydrogen: CO + H2O CO2 + H2 The water gas shift reaction was discovered by Italian physicist Felice Fontana in 1780. It was not until much later that the industrial value of this reaction was realized. Before the early 20th century, hydrogen was obtained by reacting steam under high pressure with iron to produce iron oxide and hydrogen. With the development of industrial processes that required hydrogen, such as the Haber–Bosch ammonia synthesis, a less expensive and more efficient method of hydrogen production was needed. As a resolution to this problem, the WGSR was combined with the gasification of coal to produce hydrogen. As the idea of hydrogen economy gains popularity, the focus on hydrogen as an energy storage medium when an alternative replacement energy source for hydrocarbons is used. The WGSR is a highly valuable industrial reaction that is used in the manufacture of ammonia, hydrocarbons, methanol, and hydrogen. Its most important application is in conjunction with the conversion of carbon monoxide from steam reforming of methane or other hydrocarbons in the production of hydrogen. In the Fischer–Tropsch process, the WGSR is one of the most important reactions used to balance the H2/CO ratio. It provides a source of hydrogen at the expense of carbon monoxide, which is important for the production of high purity hydrogen for use in ammonia synthesis. The water–gas shift reaction may be an undesired side reaction in processes involving water and carbon monoxide, e.g. the rhodium-based Monsanto process. The iridium-based Cativa process uses less water, which suppresses this reaction. The WGSR can aid in the efficiency of fuel cells by increasing hydrogen production. The WGSR is considered a critical component in the reduction of carbon monoxide concentrations in cells that are susceptible to carbon monoxide poisoning such as the proton-exchange membrane (PEM) fuel cell.

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Matthew Wodrich, Shubhajit Das, Rubén Laplaza Solanas

Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...

Amer Chemical Soc2024