Catalyst study promotes conversion of carbon dioxide to ethanol

Graphical abstract. Credit: DOI: 10.1021/jacs.1c03940

An international collaboration of scientists has taken an important step towards a near “green” carbon-free technology that efficiently converts carbon dioxide, a major greenhouse gas, and hydrogen into ethanol, which is useful as fuel and for many other chemical applications. The study presents a “roadmap” for the successful navigation of this difficult reaction and provides a picture of the entire reaction process through theoretical modelling and experimental characterisation.

Under the direction of the Department of Energy's Brookhaven National Laboratory (DOE), the group discovered that bringing the oxides of cesium, copper, and zinc together in a close contact configuration catalyses a pathway that converts carbon dioxide carbon (CO2) to ethanol (C2H6O). (converted). They also found out why this three-part user interface is a success. The study, described in an article in the online edition of the Journal of the American Chemical Society and featured on the cover of the publication, will advance research to develop a practical industrial catalyst for the selective conversion of CO2 to ethanol.  Such processes will lead to technologies that can recycle the CO2 released during combustion and convert it into chemicals or useful fuels.

None of the three components examined in the study, alone or in pairs, can catalyse the conversion of CO2 into ethanol. But when the trio come together in a particular configuration, the region where they meet opens up a new avenue for the formation of carbon-carbon bonds that enable the conversion of CO2 to ethanol. The key to this is the well-coordinated interaction between the locations of cesium, copper and zinc oxide.

“There has been much work on carbon dioxide conversion to methanol, yet ethanol has many advantages over methanol. As a fuel, ethanol is safer and more potent. But its synthesis is very challenging due to the complexity of the reaction and the difficulty of controlling C-C bond formation,” said the study’s corresponding researcher, Brookhaven chemist Ping Liu. “We now know what kind of configuration is necessary to make the transformation, and the roles that each component plays during the reaction. It is a big breakthrough.”

The interface is formed by the deposition of tiny amounts of copper and cesium on a zinc oxide surface. To study the regions of convergence of the three materials, the group turned to an X-ray technique called X-ray photoemission spectroscopy, which showed a likely change in the CO hydrogenation reaction mechanism by the addition of cesium. Further details were discovered using two widely used theoretical approaches: computations of "functional density theory", a computational modeling method for studying the structure of materials, and "kinetic simulation of the density of materials". Monte Carlo ", computer simulation to simulate reaction kinetics. For this work, the group used the computer resources of the Brookhaven Center for Functional Nanomaterials and the National Energy Research Scientific Computing Center at the Lawrence Berkeley National Laboratory, both from the DOE Office of Science User Facilities.

During the modeling, they learned, among other things, that cesium is an essential part of the active system. Without its presence, ethanol cannot be made. Good coordination with the oxides of copper and zinc is also important. But there is a lot more to learn.

“There are many challenges to overcome before arriving at an industrial process that can turn carbon dioxide into usable ethanol,” said Brookhaven chemist José Rodriguez, who participated in the work. “For example, there needs to be a clear way to improve the selectivity towards ethanol production. A key issue is to understand the link between the nature of the catalyst and the reaction mechanism; this study is on the front lines of that effort. We are aiming for a fundamental understanding of the process.”

Another objective of this field of research is to find an ideal catalyst for the conversion of CO 2 to "higher" alcohols which are at least two multiples (ethanol has two) and therefore useful and desirable for the applications. materials. . Catalysts based on copper and zinc oxide are already widely used in the chemical industry and are used in catalytic processes such as the synthesis of methanol from CO2.


Sources:- euresia review
 

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