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

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

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

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.

Novel visible-light sensitive vanadate photocatalysts for water oxidation: implications from density functional theory calculations

2015 ◽  
Vol 3 (20) ◽  
pp. 10720-10723 ◽  
Author(s):  
Peng Li ◽  
Naoto Umezawa ◽  
Hideki Abe ◽  
Jinhua Ye
Keyword(s):  
Density Functional Theory ◽  
Visible Light ◽  
Water Oxidation ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Reactions ◽  
Functional Theory

New vanadate photocatalysts, Ag2Sr(VO3)4 and Sr(VO3)2, are theoretically designed for water oxidation reactions. The calculations have shown that the new photocatalysts possess desirable electronic structures. Our experiments demonstrated that these vanadates efficiently oxidize water to O2 under irradiation of visible light.

scholarly journals High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

2021 ◽  
Author(s):  
Michael Craig ◽  
Max Garcia-Melchor
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
High Throughput Screening ◽  
Density Functional ◽  
Rational Design ◽  
Oxidation Catalysis ◽  
Molecular Water ◽  
Future Research ◽  
Functional Theory ◽  
Water Oxidation Catalysis

In this work we study a library of 444 hypothetical complexes for the OER composed of distinct metals (Cr, Mn, Fe, Ru, Co & Ni) and ligand skeletons. These were analysed using density functional theory via different functionals to drive interesting insights and suggestions for future research of this reaction.

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