Work

Electronic and energy descriptors for SACs as tri-functional catalysts towards urea formation and unveiling the C–N coupling mechanism

Year: 2025

Type: article

Abstract: TM single atom catalysts enable efficient CO 2 and NO 2 − co-reduction with suppressed HER. DFT screening of 30 electronic parameters identified a predictive descriptor strongly correlated with C–N coupling and ureas formation.

Source: Chemical Science

DOI: 10.1039/d5sc06657c

Authors: Narad Barman, Chiranjib Majumder, Ranjit Thapa

Institutions: SRM University, Andhra Pradesh, Bhabha Atomic Research Centre

Language: English

Topic: CO2 Reduction Techniques and Catalysts

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

Open Access status: diamond

Funders: SRM Institute of Science and Technology, University Grants Commission, Science and Engineering Research Board, Board of Research in Nuclear Sciences, Northwest Fisheries Science Center

Awards: G523393829, G6550901161, G76415053

OpenAlex ID: W4416442097

FWCI: 1.419

Cites: 48

Cited by: 10

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