IITGN Designs Five-Metal Catalyst That Turns CO2 Into CO Without Extra Power

Researchers at the Indian Institute of Technology Gandhinagar (IITGN) have proposed a new class of two-dimensional catalyst material that could convert captured carbon dioxide (CO2) into carbon monoxide (CO) — a key building block for fuels and chemicals — using far less energy than earlier designs. The findings were published in the journal npj Computational Materials.

The team combined two ideas that had mostly been studied separately: MBenes, ultra-thin two-dimensional materials made from a metal and boron with a large exposed surface, and high-entropy materials, which mix several metals on one surface to help different steps of a chemical reaction. "While previous studies have identified promising MBene catalysts, they generally require an extra electrical boost or generate more complex products such as methane and methanol," said Sree Harsha Bharadwaj H, a fourth-year PhD scholar in IITGN's Department of Materials Engineering and the study's first author.

Starting from 56 candidate materials, the researchers used computational screening to narrow the field to 18 viable compositions, and then to three standout "high-entropy MBenes" that converted CO2 to CO efficiently with no extra electrical push. Each combines boron with five metals drawn from chromium, niobium, zirconium, molybdenum, titanium, hafnium and tantalum. The metals appear to divide up the work: chromium acts as the preferred site for CO2 to attach, while zirconium and hafnium help supply electrons to that site.

The resulting CO could serve as a raw material for fuels and chemicals such as syngas, which can generate electricity or power fuel cells. Dr. Raghavan Ranganathan, an associate professor at IITGN and the study's principal investigator, called the approach "thought-provoking" but cautioned that "while our calculations establish a promising picture, future studies should consider experimental synthesis and electrochemical testing." The work used the Param Ananta supercomputing facility at IITGN, supported by India's National Supercomputing Mission, and aligns with the Department of Science and Technology's identification of carbon capture, utilization and storage as a pathway toward net-zero emissions by 2070.