Chemistry

Machine learning-based screening of Mn-PNP catalysts for the CO2 reduction reaction using a region-wise ligand-encoded feature matrix

Posted on 17 April 2024 by Amitabha Das

Energy Adv., 2024, Advance Article
DOI: 10.1039/D3YA00520H, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Amitabha Das, Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak
The table of contents entry represents the use of machine learning to find suitable Mn-based aromatic PNP catalysts for the CO₂ reduction reaction to HCOOH and CH₃OH.
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Organic additive for the selective C2-product formation on Cu(100): a density functional theory mechanistic study

Posted on 13 October 2023 by Amitabha Das

Catal. Sci. Technol., 2023, 13,5365-5373
DOI: 10.1039/D3CY00857F, Paper

Amitabha Das, Shyama Charan Mandal, Biswarup Pathak
Electrochemical CO₂ reduction is a promising approach to increase the chemical feedstock of energetically valuable products, especially ethylene and ethanol.
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