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Cover Feature: Role of Active Centers in Predicting the Catalyst Turnover: A Theoretical Study (Chem. Eur. J. 72/2024)

Year: 2024

Type: article

Abstract: The role of active centers in predicting the turnover for molecular water-oxidation catalysts has been analyzed. To achieve this goal, we chose three [M(OTf)2(Me2Pytacn)] complexes with manganese (Mn), cobalt (Co), and nickel (Ni) active centers that help to cross the energy barrier necessary for the water oxidation reaction. Our computed result indicates that the [Co(OTf)2(Me2Pytacn)] complex shows the highest efficiency, indicating a suitable alternative for water oxidation reaction. More information can be found in the Research Article by H. P. Bhattacharyya and M. Sarma (DOI: 10.1002/chem.202403631).

Source: Chemistry - A European Journal

DOI: 10.1002/chem.202487204

Authors: Himangshu Pratim Bhattacharyya, Manabendra Sarma

Institution: Indian Institute of Technology Guwahati

Language: English

Topic: Electrocatalysts for Energy Conversion

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

Open Access status: bronze

OpenAlex ID: W4405704026

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