Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

2006 ◽  
Vol 5 (11) ◽  
pp. 909-913 ◽  
Author(s):  
Jeff Greeley ◽  
Thomas F. Jaramillo ◽  
Jacob Bonde ◽  
Ib Chorkendorff ◽  
Jens K. Nørskov
Keyword(s):  
Hydrogen Evolution ◽  
High Throughput ◽  
High Throughput Screening

scholarly journals A high throughput optical method for studying compositional effects in electrocatalysts for CO2 reduction

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Jeremy L. Hitt ◽  
Yuguang C. Li ◽  
Songsheng Tao ◽  
Zhifei Yan ◽  
Yue Gao ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
High Throughput ◽  
High Throughput Screening ◽  
Screening Method ◽  
Co2 Reduction ◽  
Fold Increase ◽  
Faradaic Efficiency ◽  
Atomic Pair Distribution Function ◽  
Earth Abundant ◽  
Ternary Catalysts

AbstractIn the problem of electrochemical CO2 reduction, the discovery of earth-abundant, efficient, and selective catalysts is essential to enabling technology that can contribute to a carbon-neutral energy cycle. In this study, we adapt an optical high throughput screening method to study multi-metallic catalysts for CO2 electroreduction. We demonstrate the utility of the method by constructing catalytic activity maps of different alloyed elements and use X-ray scattering analysis by the atomic pair distribution function (PDF) method to gain insight into the structures of the most active compositions. Among combinations of four elements (Au, Ag, Cu, Zn), Au6Ag2Cu2 and Au4Zn3Cu3 were identified as the most active compositions in their respective ternaries. These ternary electrocatalysts were more active than any binary combination, and a ca. 5-fold increase in current density at potentials of −0.4 to −0.8 V vs. RHE was obtained for the best ternary catalysts relative to Au prepared by the same method. Tafel plots of electrochemical data for CO2 reduction and hydrogen evolution indicate that the ternary catalysts, despite their higher surface area, are poorer catalysts for the hydrogen evolution reaction than pure Au. This results in high Faradaic efficiency for CO2 reduction to CO.

High-Throughput Screening of Hydrogen Evolution Reaction Catalysts in MXene Materials

2020 ◽  
Vol 124 (25) ◽  
pp. 13695-13705 ◽  
Author(s):  
Jingnan Zheng ◽  
Xiang Sun ◽  
Chenglong Qiu ◽  
Yilong Yan ◽  
Zihao Yao ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
High Throughput ◽  
Hydrogen Evolution Reaction ◽  
High Throughput Screening

scholarly journals Acetylene-linked conjugated polymers for sacrificial photocatalytic hydrogen evolution from water

2021 ◽  
Author(s):  
Lunjie Liu ◽  
Michał Kochman ◽  
Yongjie Xu ◽  
Martijn Zwijnenburg ◽  
Andrew Cooper ◽  
...  
Keyword(s):  
Hydrogen Production ◽  
Conjugated Polymers ◽  
Hydrogen Evolution ◽  
Water Splitting ◽  
High Throughput ◽  
High Throughput Screening ◽  
Organic Polymers ◽  
Photocatalytic Hydrogen Evolution ◽  
Conjugated Organic Polymers

Conjugated organic polymers have shown potential as photocatalysts for hydrogen production by water splitting. Taking advantage of a high throughput screening workflow, two series of acetylene-linked co-polymers were prepared and...

scholarly journals Computational high-throughput screening of alloy nanoclusters for electrocatalytic hydrogen evolution

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Xinnan Mao ◽  
Lu Wang ◽  
Yafeng Xu ◽  
Pengju Wang ◽  
Youyong Li ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
High Throughput ◽  
High Throughput Screening ◽  
Active Sites ◽  
Density Functional ◽  
Screening Method ◽  
Machine Learning Techniques ◽  
Core Shell ◽  
The Core ◽  
Alloy Clusters

AbstractHere, we report a density functional theory (DFT)-based high-throughput screening method to successfully identify a type of alloy nanoclusters as the electrocatalyst for hydrogen evolution reaction (HER). Totally 7924 candidates of Cu-based alloy clusters of Cu55-nMn (M = Co, Ni, Ru, and Rh) are optimized and evaluated to screening for the promising catalysts. By comparing different structural patterns, Cu-based alloy clusters prefer the core–shell structures with the dopant metal in the core and Cu as the shell atoms. Generally speaking, the HER performance of the Cu-based nanoclusters can be significantly improved by doping transition metals, and the active sites are the bridge sites and three-fold sites on the outer-shell Cu atoms. Considering the structural stability and the electrochemical activity, core–shell CuNi alloy clusters are suggested to be the superior electrocatalyst for hydrogen evolution. A descriptor composing of surface charge is proposed to efficiently evaluate the HER activity of the alloy clusters supported by the DFT calculations and machine-learning techniques. Our screening strategy could accelerate the pace of discovery for promising HER electrocatalysts using metal alloy nanoclusters.

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

2010 ◽  
pp. 280-284 ◽  
Author(s):  
JEFF GREELEY ◽  
THOMAS F. JARAMILLO ◽  
JACOB BONDE ◽  
IB CHORKENDORFF ◽  
JENS K. NØRSKOV
Keyword(s):  
Hydrogen Evolution ◽  
High Throughput ◽  
High Throughput Screening

Serial microbubble imaging technology (sMBI) for rapid screening of hydrogen-evolution materials used in photocatalytic water-splitting reactions

2017 ◽  
Vol 9 (12) ◽  
pp. 1835-1838
Author(s):  
Jiarui Zhang ◽  
Jianchao Lee ◽  
Liping Wang ◽  
Yunyun Zheng ◽  
Wenxiao Wang ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Water Splitting ◽  
High Throughput ◽  
High Throughput Screening ◽  
Detection Method ◽  
Rapid Screening ◽  
Imaging Technology ◽  
Photocatalytic Water Splitting ◽  
Materials Used

A new detection method, serial microbubble imaging (sMBI) was developed for high-throughput screening of thousands of H2-evolution catalysts.

High-throughput screening program for botanical extracts

Planta Medica ◽  
2012 ◽  
Vol 78 (11) ◽  
Author(s):  
L Hingorani ◽  
NP Seeram ◽  
B Ebersole
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Screening Program ◽  
Botanical Extracts
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