Unveiling the Catalytic Activity and Selectivity by Tuning the Coordination Environment of Cu Embedded on the WX<sub>2</sub> (XS, Se, and Te) Monolayer for the Nitric Oxide Reduction Reaction: Insights from the DFT Approach

In this work, the effect of the coordination environment in Cu embedded in an X-vacant WX<sub>2</sub> (X = S, Se, and Te) monolayer for the electrochemical NO reduction reaction (NORR) is investigated using the dispersion-corrected density functional theory (DFT-D3) approach. The stabili...

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المؤلف الرئيسي:	Rinu Jacob (15407139) (author)
مؤلفون آخرون:	Ramanathan Padmanaban (17382131) (author)
منشور في:	2025
الموضوعات:	Biochemistry Genetics Physiology Evolutionary Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified results may pave lowest limiting potential free energy profile distal reductive pathway analyzing various descriptors hydrogen evolution reaction different reaction pathways excellent catalytic performance 3 </ sub 2 </ sub major norr competing charge density difference byproducts like n also offer directions reduction reaction catalytic activity − 0 systematically examined sac ), rational design greatly suppressed favorable n coordination environment cohp ), atom catalyst ammonia synthesis ambient conditions adsorption configurations 26 v
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Unveiling the Catalytic Activity and Selectivity by Tuning the Coordination Environment of Cu Embedded on the WX<sub>2</sub> (XS, Se, and Te) Monolayer for the Nitric Oxide Reduction Reaction: Insights from the DFT Approach

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