Theoretical insights into the reactivity of Fe-based catalysts for water oxidation: the role of electron-withdrawing groups

2018 ◽  
Vol 20 (21) ◽  
pp. 14919-14926 ◽  
Author(s):  
Penglin Xu ◽  
Shaojin Hu ◽  
Hou-Dao Zhang ◽  
Xiao Zheng
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
Density Functional ◽  
Catalytic Efficiency ◽  
Oxidation Catalysts ◽  
Functional Theory

The relative catalytic efficiency of a series of Fe-based water oxidation catalysts is elucidated by comprehensive calculations using density functional theory methods.

Ruthenium-based catalysts for water oxidation: the key role of carboxyl groups as proton acceptors

2020 ◽  
Vol 22 (9) ◽  
pp. 5249-5254 ◽  
Author(s):  
Yuting Liu ◽  
Xiaofang Su ◽  
Wei Guan ◽  
Likai Yan
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Oxidation ◽  
Density Functional ◽  
Carboxyl Groups ◽  
Functional Theory

In this work, the mechanism of water oxidation catalyzed by an Ru-based complex [Ru(L)]+ (L = 5,5-chelated 2-carboxy-phen, 2,2′;6′,2′′-terpyridine) was studied by density functional theory (DFT) calculations.

Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

2012 ◽  
Vol 51 (51) ◽  
pp. 12810-12814 ◽  
Author(s):  
Aleksandr V. Marenich ◽  
Abir Majumdar ◽  
Michelle Lenz ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
Density Functional ◽  
Oxidation Catalysts ◽  
Functional Theory ◽  
Pourbaix Diagrams

Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

2012 ◽  
Vol 124 (51) ◽  
pp. 12982-12986 ◽  
Author(s):  
Aleksandr V. Marenich ◽  
Abir Majumdar ◽  
Michelle Lenz ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
Density Functional ◽  
Oxidation Catalysts ◽  
Functional Theory ◽  
Pourbaix Diagrams

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

Sign in / Sign up

Export Citation Format

Share Document