Researchers at the Indian Institute of Science have identified thousands of chemical reactions that could contribute to improving the conversion of carbon dioxide into fuel and useful chemicals, relying on artificial intelligence and computer simulation, in a step that may help develop more efficient processes to utilize this gas.
The science website "Science Daily" reported on Tuesday, citing a study published in the scientific journal "Nature Communications", that researchers identified 9,389 potential chemical reactions on the surface of a copper catalyst, which traditional computational models did not take into account.
The results showed that expanding the scope of reactions included in the computational model helps improve the prediction of the reaction pathway and the products formed, including methanol, which is used as a raw material in many chemical industries.
The process relies on the reaction of carbon dioxide with hydrogen in the presence of a substance known as a catalyst, which accelerates the chemical reaction. However, the process involves a large number of steps and overlapping reactions that are difficult to encompass entirely using traditional computational methods, which may lead to overlooking chemical pathways that affect final products and their quantities.
To address this problem, researchers used artificial intelligence to expand the scope of reactions included in the model, starting from an initial model that included 152 reactions, reaching 9,389 potential reactions.
The results showed that the initial model predicted the production of formic acid as the main product and did not accurately reflect the amount of carbon dioxide conversion. Meanwhile, calculations after adding the new reactions showed an increase in the expected conversion amount by about 40 times compared to the initial model, with methanol and carbon monoxide identified among the main products.
The analysis also revealed an unexpected pathway for hydrogen transfer, as calculations indicated the possibility of a hydrogen molecule transferring entirely to some compounds during the reaction, rather than first breaking down into separate atoms, which may help understand reaction mechanisms and develop more efficient catalysts for methanol production.
Researchers hope these results will contribute to improving technologies for reusing carbon dioxide and converting it into products with industrial value, thereby enabling its utilization instead of releasing it into the atmosphere.
Source: Syrian Arab News Agency (SANA)
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