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New research solves debate over water-gas shift reaction mechanism

By Scott Jenkins |

The water-gas shift reaction (WGS; in which water vapor is reacted with carbon monoxide over a copper-chromium-iron-oxide catalyst to yield hydrogen and CO2) is of paramount importance to the chemical industry, as it is a primary route to producing H2 for a host of industrial applications in petroleum refining, ammonia production, metal production, food production and others. Recently published research resolves uncertainty over the mechanism of the WGS reaction, and thereby aids efforts to design and synthesize improve catalysts for the reaction. A team of scientists at Oak Ridge National Laboratory (ORNL; Oak Ridge, Tenn.; www.ornl.gov) used a host of in-situ characterization techniques, including neutron vibrational spectroscopy, infrared spectroscopy and near-ambient pressure X-ray photoelectron spectroscopy, as well as computational methods, to examine the surface of the CuCrFeOx catalyst under real-world WGS conditions and to identify the intermediate species for the reaction. In the past, two possible reaction mechanisms for the WGS have been debated — a “redox” mechanism involving the participation of atomic oxygen from the catalyst, and an “associative” mechanism, proceeding via a surface formate-like intermediate,…
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