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.

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.

scholarly journals Application of DFT-based machine learning for developing molecular electrode materials in Li-ion batteries

RSC Advances ◽  
2018 ◽  
Vol 8 (69) ◽  
pp. 39414-39420 ◽  
Author(s):  
Omar Allam ◽  
Byung Woo Cho ◽  
Ki Chul Kim ◽  
Seung Soon Jang
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
High Throughput Screening ◽  
Density Functional ◽  
Electrode Materials ◽  
Screening Method ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Learning Framework ◽  
Li Ion

In this study, we utilize a density functional theory-machine learning framework to develop a high-throughput screening method for designing new molecular electrode materials.

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
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