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Updated: Sep 10, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Enhanced methane selectivity by electrochemical CO2 reduction at a choline-alaninate/Au(111) interface: DFT and
Chockalingam Gopalakrishnan1, Smruti Mishra1, Muthuramalingam Prakash1,2
1Computational Chemistry Research Laboratory (CCRL), Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu 603 203, India. prakashspm@gmail.com.
Abstract:
Using explicit interfacial models with extensive AIMD simulations, we reveal that a choline-alaninate ([Cho]+[Ala]-) functionalized Au(111) interface selectively enriches CO2 while suppressing H2O accumulation through interfacial ion-pair interactions. Our DFT and microkinetic analyses show that kinetically preferred proton-coupled C-O bond cleavage of the *OCH3 intermediate (k ∼ 1011 M-1 S-1) drives selective CH4 formation during the CO2 reduction reaction.
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