Scientists have made a breakthrough in the research of carbon dioxide hydrogenation catalyst

Recently, the team led by researchers Sun Yuhan, Gao Peng and Li Shenggang, the Key Laboratory of Low Carbon Conversion Science and Engineering of the Chinese Academy of Sciences and the Shanghai Advanced Research Institute-Shanghai University of Science and Technology Low Carbon Energy Laboratory, has made important progress in the development of carbon dioxide catalytic hydrogenation catalysts , To achieve the rational design and synthesis of higher performance indium oxide catalysts. Related results were published online in "Science and Progress" early this morning.

Carbon dioxide catalytic hydrogenation coupling solar energy, wind energy, biomass and other renewable energy sources is a green and sustainable way to synthesize liquid fuels such as methanol and gasoline. It is also an important part of the circular economy including "liquid sunlight" and "methanol economy." Rings can also be used in the synthesis of other basic chemicals such as olefins, aromatics, etc.

In recent years, more and more studies have shown that some oxide catalyst systems have unique advantages in this series of reactions, and have been widely concerned by researchers at home and abroad. However, it is still necessary to further improve the reaction performance of such catalysts before they are expected to continue Expand the results of the application of carbon dioxide hydrogenation industry.

The reporter learned that in this study, the researchers found through density functional theory calculations that two distinct carbon dioxide adsorption structures can be formed on the surface of the cubic phase indium oxide, and correspond to the formation paths of the target product methanol and by-product carbon monoxide, respectively. . In order to quickly search for indium oxide catalysts that are more conducive to methanol production, the researchers expanded the scope of first-principles calculations, investigated the main crystal phases of indium oxide and their relatively stable crystal planes, and established qualitative results based on theoretically calculated reaction paths. Model of catalytic performance prediction.

The theoretical model predicts that the surface of a thermodynamically metastable hexagonal indium oxide will exhibit higher activity and methanol selectivity in the carbon dioxide hydrogenation reaction. Therefore, the researchers further prepared indium oxide materials with different crystal phases and morphologies using extremely simple synthesis methods, carried out detailed structural analysis and spectral characterization of them, and investigated their catalytic performance in carbon dioxide hydrogenation , The structure-activity relationship of indium oxide catalyst was established.

Researchers told reporters that the current research results show the great potential of computational science applied to the auxiliary design of industrial catalysts. The high-performance indium oxide catalysts discovered by it are expected to be used in the industrial process of carbon dioxide hydrogenation to methanol. Further promote the development and industrial application of oxide/molecular sieve dual-function catalysts for hydrogenation of carbon dioxide to produce low-carbon olefins, gasoline and aromatic hydrocarbons. (Reporter Gao Yang)

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