scholarly journals Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory

2021 ◽  
Author(s):  
Jan Paul Menzel ◽  
Martijn Kloppenburg ◽  
Jelena Belić ◽  
Huub J. M. Groot ◽  
Lucas Visscher ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
Density Functional ◽  
Catalytic Cycle ◽  
Oxidation Catalysts ◽  
Functional Theory

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.

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

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.

scholarly journals Electrochemical water oxidation on WO3 surfaces: A density functional theory study

2019 ◽  
Vol 321-322 ◽  
pp. 94-99 ◽  
Author(s):  
Ravi Kishore ◽  
Xi Cao ◽  
Xueqing Zhang ◽  
Anja Bieberle-Hütter
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Theoretical Calculations on the Mechanism of Enantioselective Copper(I)-Catalyzed Addition of Enynes to Ketones

Catalysts ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 359 ◽  
Author(s):  
Hanwei Li ◽  
Mingliang Luo ◽  
Guohong Tao ◽  
Song Qin
Keyword(s):  
Density Functional Theory ◽  
Steric Hindrance ◽  
Phenyl Ring ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Dft Method ◽  
Catalytic Cycle ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Chiral Systems

Computational investigations on the bisphospholanoethane (BPE)-ligated Cu-catalyzed enantioselective addition of enynes to ketones were performed with the density functional theory (DFT) method. Two BPE-mesitylcopper (CuMes) catalysts, BPE-CuMes and (S,S)-Ph-BPE–CuMes, were employed to probe the reaction mechanism with the emphasis on stereoselectivity. The calculations on the BPE-CuMes system indicate that the active metallized enyne intermediate acts as the catalyst for the catalytic cycle. The catalytic cycle involves two steps: (1) ketone addition to the alkene moiety of the metallized enyne; and (2) metallization of the enyne followed by the release of product with the recovery of the active metallized enyne intermediate. The first step accounts for the distribution of the products, and therefore is the stereo-controlling step in chiral systems. In the chiral (S,S)-Ph-BPE–CuMes system, the steric hindrance is vital for the distribution of products and responsible for the stereoselectivity of this reaction. The steric hindrance between the phenyl ring of the two substrates and groups at the chiral centers in the ligand skeleton is identified as the original of the stereoselectivity for the titled reaction.

The structure of water on rutile TiO2(110) for applications in solar hydrogen production: towards a predictive model using hybrid-exchange density functional theory

2013 ◽  
Vol 1542 ◽  
Author(s):  
M. Patel ◽  
G. Mallia ◽  
N. M. Harrison
Keyword(s):  
Density Functional Theory ◽  
Predictive Model ◽  
Water Oxidation ◽  
Density Functional ◽  
Water Molecules ◽  
Adsorbed Species ◽  
Functional Theory ◽  
Solar Hydrogen ◽  
Structure Of Water ◽  
Solar Hydrogen Production

ABSTRACTPeriodic hybrid-exchange density functional theory (DFT) simulations are used to develop a predictive model of the structure of water on the rutile TiO2(110) surface (Θ ≤ 1 ML). A description of the adsorbed species is given: dissociated water molecules and either mixed or dissociative dimers. The behaviour of the adsorbates is rationalised by considering both direct intermolecular and surface-mediated interactions. Some of these results are then compared with those from water adsorption on the rutile SnO2(110) sur- face, isostructural to TiO2(110). Lastly, the electronic structure of the surface in contact with monolayer water (Θ = 1 ML) reveals the contributions of adsorbate states involved in the photocatalytic reaction that controls the water oxidation process.

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