Mechanistic Insight into Formate Production via CO2 Reduction in C–C Coupled Carbon Nanotube Molecular Junctions

2018 ◽  
Vol 122 (41) ◽  
pp. 23385-23392 ◽  
Author(s):  
Shubhadeep Pal ◽  
Sreekanth Narayanaru ◽  
Biswajit Kundu ◽  
Mihir Sahoo ◽  
Sumit Bawari ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Co2 Reduction ◽  
Molecular Junctions ◽  
Mechanistic Insight ◽  
Insight Into ◽  
Formate Production

scholarly journals CO2 and H2O Coadsorption and Reaction on the Low-Index Surfaces of Tantalum Nitride: A First-Principles DFT-D3 Investigation

Catalysts ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 1217 ◽  
Author(s):  
Nelson Y. Dzade
Keyword(s):  
First Principles ◽  
Vibrational Frequency ◽  
Co2 Reduction ◽  
Value Added ◽  
Tantalum Nitride ◽  
Mechanistic Insight ◽  
Narrow Bandgap ◽  
The Stability ◽  
Reduction Of Co2 ◽  
Insight Into

A comprehensive mechanistic insight into the photocatalytic reduction of CO2 by H2O is indispensable for the development of highly efficient and robust photocatalysts for artificial photosynthesis. This work presents first-principles mechanistic insights into the adsorption and activation of CO2 in the absence and presence of H2O on the (001), (010), and (110) surfaces of tantalum nitride (Ta3N5), a photocatalysts of significant technological interest. The stability of the different Ta3N surfaces is shown to dictate the strength of adsorption and the extent of activation of CO2 and H2O species, which bind strongest to the least stable Ta3N5(001) surface and weakest to the most stable Ta3N5(110) surface. The adsorption of the CO2 on the Ta3N5(001), (010), and (110) surfaces is demonstrated to be characterized by charge transfer from surface species to the CO2 molecule, resulting in its activation (i.e., forming negatively charged bent CO2−δ species, with elongated C–O bonds confirmed via vibrational frequency analyses). Compared to direct CO2 dissociation, H2O dissociates spontaneously on the Ta3N5 surfaces, providing the necessary hydrogen source for CO2 reduction reactions. The coadsorption reactions of CO2 and H2O are demonstrated to exhibit the strongest attractive interactions on the (010) surface, giving rise to proton transfer to the CO2 molecule, which causes its spontaneous dissociation to form CO and 2OH− species. These results demonstrate that Ta3N5, a narrow bandgap photocatalyst able to absorb visible light, can efficiently activate the CO2 molecule and photocatalytically reduce it with water to produce value-added fuels.

scholarly journals Unexpected effect of catalyst concentration on photochemical CO2 reduction by trans(Cl)–Ru(bpy)(CO)2Cl2: new mechanistic insight into the CO/HCOO− selectivity

2015 ◽  
Vol 6 (5) ◽  
pp. 3063-3074 ◽  
Author(s):  
Yusuke Kuramochi ◽  
Jun Itabashi ◽  
Kyohei Fukaya ◽  
Akito Enomoto ◽  
Makoto Yoshida ◽  
...  
Keyword(s):  
Concentration Dependence ◽  
Catalyst Concentration ◽  
Co2 Reduction ◽  
Photochemical Reduction ◽  
Product Ratio ◽  
Unexpected Effect ◽  
Mechanistic Insight ◽  
Insight Into

We found catalyst concentration dependence of the product ratio in the photochemical reduction of CO2, and proposed a new mechanism involving a Ru(i)–Ru(i) dimer intermediate.

Mechanistic insight into photocatalytic CO2 reduction by Z-scheme g-C3N4/TiO2 heterostructure

2021 ◽  
Author(s):  
Shuo Wang ◽  
Ting-Ting Zhao ◽  
Yu Tian ◽  
Li-Kai Yan ◽  
Zhong-Min Su
Keyword(s):  
Solar Energy ◽  
Co2 Reduction ◽  
Value Added ◽  
Reduction Reaction ◽  
Mechanistic Insight ◽  
High Efficient ◽  
Co2 Reduction Reaction ◽  
Insight Into

Developing high-efficient and selectivity catalysts for CO2 reduction reaction (CO2RR) is significant to convert solar energy to value-added chemicals, Z-scheme heterostructures are promising materials for photocatalytic CO2 reduction due to...

scholarly journals Mechanistic insight into B(C6F5)3 catalyzed imine reduction with PhSiH3 under stoichiometric water conditions

RSC Advances ◽  
2021 ◽  
Vol 11 (34) ◽  
pp. 20961-20969
Author(s):  
Yunqing He ◽  
Wanli Nie ◽  
Ying Xue ◽  
Qishan Hu
Keyword(s):  
Mechanistic Insight ◽  
Excess Water ◽  
Water Conditions ◽  
Imine Reduction ◽  
Water Amount ◽  
Insight Into

Hydrosilylation or amination products? It depends on water amount and nucleophiles like excess water or produced/added amines.

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