Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction
Abstract
Here, the adsorption of atomic H and H2 on copper mono- and submonolayers supported on hexagonal WC(0001) surfaces has been investigated using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and D2 van der Waals corrections. Results evidence the impact of the termination of the carbide substrate on fundamental properties of Cu adatoms, and, hence, on the stability of molecular and atomic hydrogen, defining copper's catalytic activity for hydrogen evolution reaction. Using H adsorption energy as a descriptor, catalytic activity of Cu adlayers for hydrogen evolution reaction was estimated using traditional volcano curves and a curve, obtained at low hydrogen coverage. Obtained results evidence that copper adlayers supported on the WC may present a viable low-cost alternative to noble metal-based catalysts, with improved catalytic activity compared to that of copper. This, potentially, can be a useful basis for designing and developing novel functional materials with predetermined catalytic properties.
- Authors:
-
[1];
[2]
- Universidad de Medellín (Colombia)
- Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Div.
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1812507
- Alternate Identifier(s):
- OSTI ID: 1815308
- Report Number(s):
- BNL-221970-2021-JAAM
Journal ID: ISSN 0360-3199
- Grant/Contract Number:
- SC0012704
- Resource Type:
- Accepted Manuscript
- Journal Name:
- International Journal of Hydrogen Energy
- Additional Journal Information:
- Journal Volume: 46; Journal Issue: 49; Journal ID: ISSN 0360-3199
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 08 HYDROGEN; DFT; electrocatalysis; HER; Cu; supported monolayer; TMC
Citation Formats
Koverga, Andrey A., Flórez, Elizabeth, and Rodriguez, José A. Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction. United States: N. p., 2021.
Web. doi:10.1016/j.ijhydene.2021.05.055.
Koverga, Andrey A., Flórez, Elizabeth, & Rodriguez, José A. Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction. United States. https://doi.org/10.1016/j.ijhydene.2021.05.055
Koverga, Andrey A., Flórez, Elizabeth, and Rodriguez, José A. Sat .
"Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction". United States. https://doi.org/10.1016/j.ijhydene.2021.05.055. https://www.osti.gov/servlets/purl/1812507.
@article{osti_1812507,
title = {Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction},
author = {Koverga, Andrey A. and Flórez, Elizabeth and Rodriguez, José A.},
abstractNote = {Here, the adsorption of atomic H and H2 on copper mono- and submonolayers supported on hexagonal WC(0001) surfaces has been investigated using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and D2 van der Waals corrections. Results evidence the impact of the termination of the carbide substrate on fundamental properties of Cu adatoms, and, hence, on the stability of molecular and atomic hydrogen, defining copper's catalytic activity for hydrogen evolution reaction. Using H adsorption energy as a descriptor, catalytic activity of Cu adlayers for hydrogen evolution reaction was estimated using traditional volcano curves and a curve, obtained at low hydrogen coverage. Obtained results evidence that copper adlayers supported on the WC may present a viable low-cost alternative to noble metal-based catalysts, with improved catalytic activity compared to that of copper. This, potentially, can be a useful basis for designing and developing novel functional materials with predetermined catalytic properties.},
doi = {10.1016/j.ijhydene.2021.05.055},
journal = {International Journal of Hydrogen Energy},
number = 49,
volume = 46,
place = {United States},
year = {Sat Jun 05 00:00:00 EDT 2021},
month = {Sat Jun 05 00:00:00 EDT 2021}
}
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