scholarly journals Maximising the hydrogen evolution activity in organic photocatalysts by co-polymerisation

2018 ◽  
Vol 6 (25) ◽  
pp. 11994-12003 ◽  
Author(s):  
Reiner Sebastian Sprick ◽  
Catherine M. Aitchison ◽  
Enrico Berardo ◽  
Lukas Turcani ◽  
Liam Wilbraham ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Computational Screening

The hydrogen evolution activity of a polymeric photocatalyst was maximised by co-polymerisation, using both experimental and computational screening for a family of 1,4-phenylene/2,5-thiophene co-polymers.

Computational Screening of Defective Group IVA Monochalcogenides as Efficient Catalysts for Hydrogen Evolution Reaction

2019 ◽  
Vol 123 (18) ◽  
pp. 11791-11797 ◽  
Author(s):  
Qian Wu ◽  
Wei Wei ◽  
Xingshuai Lv ◽  
Baibiao Huang ◽  
Ying Dai
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Computational Screening ◽  
Group Iva

Computational Screening of Electrocatalytic Materials for Hydrogen Evolution: Platinum Monolayer on Transitional Metals

2018 ◽  
Vol 123 (1) ◽  
pp. 495-503 ◽  
Author(s):  
Xi-Bo Li ◽  
Tengfei Cao ◽  
Feipeng Zheng ◽  
Xiaobo Chen
Keyword(s):  
Hydrogen Evolution ◽  
Transitional Metals ◽  
Computational Screening ◽  
Platinum Monolayer

scholarly journals The potential scarcity, or not, of polymeric overall water splitting photocatalysts

2021 ◽  
Author(s):  
Benedict Saunders ◽  
Liam Wilbraham ◽  
Andrew Prentice ◽  
Reiner Sebastian Sprick ◽  
Martinus Antonius Zwijnenburg
Keyword(s):  
Visible Light ◽  
Conjugated Polymers ◽  
Hydrogen Evolution ◽  
Water Splitting ◽  
High Throughput ◽  
Co Catalysts ◽  
Overall Water Splitting ◽  
Computational Screening ◽  
Ability To Drive

We perform a high-throughput computational screening of a set of 3240 conjugated alternating binary co-polymers and homo-polymers, in which we predict their ability to drive sacrificial hydrogen evolution and overall water splitting when illuminated with visible light. We use the outcome of this screening to analyse how common the ability to drive either reaction is for conjugated polymers loaded with suitable co-catalysts, and to suggest promising (co-)monomers for polymeric overall water splitting catalysts.

scholarly journals The potential scarcity, or not, of polymeric overall water splitting photocatalysts

2021 ◽  
Author(s):  
Benedict Saunders ◽  
Liam Wilbraham ◽  
Andrew Prentice ◽  
Reiner Sebastian Sprick ◽  
Martinus Antonius Zwijnenburg
Keyword(s):  
Visible Light ◽  
Conjugated Polymers ◽  
Hydrogen Evolution ◽  
Water Splitting ◽  
High Throughput ◽  
Co Catalysts ◽  
Overall Water Splitting ◽  
Computational Screening ◽  
Ability To Drive

We perform a high-throughput computational screening of a set of 3240 conjugated alternating binary co-polymers and homo-polymers, in which we predict their ability to drive sacrificial hydrogen evolution and overall water splitting when illuminated with visible light. We use the outcome of this screening to analyse how common the ability to drive either reaction is for conjugated polymers loaded with suitable co-catalysts, and to suggest promising (co-)monomers for polymeric overall water splitting catalysts.

Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach

2015 ◽  
Vol 6 (9) ◽  
pp. 1577-1585 ◽  
Author(s):  
Mohnish Pandey ◽  
Aleksandra Vojvodic ◽  
Kristian S. Thygesen ◽  
Karsten W. Jacobsen
Keyword(s):  
Hydrogen Evolution ◽  
Two Dimensional ◽  
Computational Screening ◽  
Screening Approach ◽  
Metal Dichalcogenides

scholarly journals Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study

2017 ◽  
Vol 121 (25) ◽  
pp. 13593-13598 ◽  
Author(s):  
Mohnish Pandey ◽  
Kristian S. Thygesen
Keyword(s):  
Hydrogen Evolution ◽  
Two Dimensional ◽  
Computational Screening ◽  
Screening Study

Hydrogen Evolution Reaction at Anion Vacancy of Two-Dimensional Transition-Metal Dichalcogenides: Ab Initio Computational Screening

2018 ◽  
Vol 9 (8) ◽  
pp. 2049-2055 ◽  
Author(s):  
Joohee Lee ◽  
Sungwoo Kang ◽  
Kanghoon Yim ◽  
Kye Yeop Kim ◽  
Ho Won Jang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Transition Metal Dichalcogenides ◽  
Anion Vacancy ◽  
Two Dimensional ◽  
Computational Screening ◽  
Metal Dichalcogenides
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