CO<sub>2</sub> and H<sub>2</sub>O Coadsorption and Reaction on the Low-Index Surfaces of Tantalum Nitride: A First-Principles DFT-D3 Investigation

CO<sub>2</sub> and H<sub>2</sub>O Coadsorption and Reaction on the Low-Index Surfaces of Tantalum Nitride: A First-Principles DFT-D3 Investigation

A comprehensive mechanistic insight into the photocatalytic reduction of CO<sub>2</sub> by H<sub>2</sub>O is indispensable for the development of highly efficient and robust photocatalysts for artificial photosynthesis. This work presents first-principles mechanistic insights...

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Bibliographic Details
Main Author: Nelson Y. Dzade
Format: Article
Language:English
Published: MDPI AG 2020-10-01
Series:Catalysts
Subjects:
tantalum nitride (Ta<sub>3</sub>N<sub>5</sub>)
photocatalysis
CO<sub>2</sub> activation
density functional theory (DFT)
Online Access:https://www.mdpi.com/2073-4344/10/10/1217

Internet

https://www.mdpi.com/2073-4344/10/10/1217

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