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

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

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.

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

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.

A Unified Picture of Water Oxidation on Bare and Gallium Oxide-Covered Hematite from Density Functional Theory

ACS Catalysis ◽  
2017 ◽  
Vol 7 (3) ◽  
pp. 1793-1804 ◽  
Author(s):  
Kanchan Ulman ◽  
Manh-Thuong Nguyen ◽  
Nicola Seriani ◽  
Simone Piccinin ◽  
Ralph Gebauer
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
Gallium Oxide ◽  
Density Functional ◽  
Functional Theory
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