Catalysis-Hub.org, an open electronic structure database for surface reactions
Abstract
Abstract We present a new open repository for chemical reactions on catalytic surfaces, available at https://www.catalysis-hub.org . The featured database for surface reactions contains more than 100,000 chemisorption and reaction energies obtained from electronic structure calculations, and is continuously being updated with new datasets. In addition to providing quantum-mechanical results for a broad range of reactions and surfaces from different publications, the database features a systematic, large-scale study of chemical adsorption and hydrogenation on bimetallic alloy surfaces. The database contains reaction specific information, such as the surface composition and reaction energy for each reaction, as well as the surface geometries and calculational parameters, essential for data reproducibility. By providing direct access via the web-interface as well as a Python API, we seek to accelerate the discovery of catalytic materials for sustainable energy applications by enabling researchers to efficiently use the data as a basis for new calculations and model generation.
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1619608
- Alternate Identifier(s):
- OSTI ID: 1532486
- Grant/Contract Number:
- AC02-76SF00515
- Resource Type:
- Published Article
- Journal Name:
- Scientific Data
- Additional Journal Information:
- Journal Name: Scientific Data Journal Volume: 6 Journal Issue: 1; Journal ID: ISSN 2052-4463
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING
Citation Formats
Winther, Kirsten T., Hoffmann, Max J., Boes, Jacob R., Mamun, Osman, Bajdich, Michal, and Bligaard, Thomas. Catalysis-Hub.org, an open electronic structure database for surface reactions. United Kingdom: N. p., 2019.
Web. doi:10.1038/s41597-019-0081-y.
Winther, Kirsten T., Hoffmann, Max J., Boes, Jacob R., Mamun, Osman, Bajdich, Michal, & Bligaard, Thomas. Catalysis-Hub.org, an open electronic structure database for surface reactions. United Kingdom. https://doi.org/10.1038/s41597-019-0081-y
Winther, Kirsten T., Hoffmann, Max J., Boes, Jacob R., Mamun, Osman, Bajdich, Michal, and Bligaard, Thomas. Tue .
"Catalysis-Hub.org, an open electronic structure database for surface reactions". United Kingdom. https://doi.org/10.1038/s41597-019-0081-y.
@article{osti_1619608,
title = {Catalysis-Hub.org, an open electronic structure database for surface reactions},
author = {Winther, Kirsten T. and Hoffmann, Max J. and Boes, Jacob R. and Mamun, Osman and Bajdich, Michal and Bligaard, Thomas},
abstractNote = {Abstract We present a new open repository for chemical reactions on catalytic surfaces, available at https://www.catalysis-hub.org . The featured database for surface reactions contains more than 100,000 chemisorption and reaction energies obtained from electronic structure calculations, and is continuously being updated with new datasets. In addition to providing quantum-mechanical results for a broad range of reactions and surfaces from different publications, the database features a systematic, large-scale study of chemical adsorption and hydrogenation on bimetallic alloy surfaces. The database contains reaction specific information, such as the surface composition and reaction energy for each reaction, as well as the surface geometries and calculational parameters, essential for data reproducibility. By providing direct access via the web-interface as well as a Python API, we seek to accelerate the discovery of catalytic materials for sustainable energy applications by enabling researchers to efficiently use the data as a basis for new calculations and model generation.},
doi = {10.1038/s41597-019-0081-y},
journal = {Scientific Data},
number = 1,
volume = 6,
place = {United Kingdom},
year = {Tue May 28 00:00:00 EDT 2019},
month = {Tue May 28 00:00:00 EDT 2019}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1038/s41597-019-0081-y
https://doi.org/10.1038/s41597-019-0081-y
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 114 works
Citation information provided by
Web of Science
Web of Science
Figures / Tables:
Figure 1: Web interface to the Surface Reactions database, where users can search for reactions by choosing reactants, products, surface composition and/or surface facet. When selecting a reaction, atomic geometries can be visualized for all DFT calculations involved.
All figures and tables
(8 total)
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Evolution of DFT studies in view of a scientometric perspective
journal, October 2016
- Haunschild, Robin; Barth, Andreas; Marx, Werner
- Journal of Cheminformatics, Vol. 8, Issue 1
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
The Semantic Web: the roles of XML and RDF
journal, January 2000
- Decker, S.; Melnik, S.; van Harmelen, F.
- IEEE Internet Computing, Vol. 4, Issue 5
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
journal, December 2015
- Kirklin, Scott; Saal, James E.; Meredig, Bryce
- npj Computational Materials, Vol. 1, Issue 1
A chemical scale for crystal-structure maps
journal, July 1984
- Pettifor, D. G.
- Solid State Communications, Vol. 51, Issue 1
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
ChemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics
journal, July 2015
- Burger, Melanie C.
- Journal of Cheminformatics, Vol. 7, Issue 1
The role of computational results databases in accelerating the discovery of catalysts
journal, October 2018
- Bo, Carles; Maseras, Feliu; López, Núria
- Nature Catalysis, Vol. 1, Issue 11
Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory
journal, February 2018
- Schmidt, Per S.; Thygesen, Kristian S.
- The Journal of Physical Chemistry C, Vol. 122, Issue 8
Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model
journal, April 2019
- Garrido Torres, José A.; Jennings, Paul C.; Hansen, Martin H.
- Physical Review Letters, Vol. 122, Issue 15
Universality in Heterogeneous Catalysis
journal, July 2002
- Nørskov, J. K.; Bligaard, T.; Logadottir, A.
- Journal of Catalysis, Vol. 209, Issue 2
Single Metal Atoms Anchored in Two-Dimensional Materials: Bifunctional Catalysts for Fuel Cell Applications
journal, May 2018
- Back, Seoin; Kulkarni, Ambarish R.; Siahrostami, Samira
- ChemCatChem, Vol. 10, Issue 14
NOMAD: The FAIR concept for big data-driven materials science
journal, September 2018
- Draxl, Claudia; Scheffler, Matthias
- MRS Bulletin, Vol. 43, Issue 9
High-throughput calculations of catalytic properties of bimetallic alloy surfaces
dataset, January 2019
- Mamun, Osman; Winther, Kirsten; Boes, Jacob
- Materials Cloud
The Computational Materials Repository
journal, November 2012
- Landis, David D.; Hummelshoj, Jens S.; Nestorov, Svetlozar
- Computing in Science & Engineering, Vol. 14, Issue 6
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform
journal, December 2014
- Álvarez-Moreno, M.; de Graaf, C.; López, N.
- Journal of Chemical Information and Modeling, Vol. 55, Issue 1
Selectivity of Synthesis Gas Conversion to C 2+ Oxygenates on fcc(111) Transition-Metal Surfaces
journal, March 2018
- Schumann, Julia; Medford, Andrew J.; Yoo, Jong Suk
- ACS Catalysis, Vol. 8, Issue 4
Computational Chemistry Data Management Platform Based on the Semantic Web
journal, December 2016
- Wang, Bing; Dobosh, Paul A.; Chalk, Stuart
- The Journal of Physical Chemistry A, Vol. 121, Issue 1
Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts
journal, November 2018
- Patel, Anjli M.; Ringe, Stefan; Siahrostami, Samira
- The Journal of Physical Chemistry C, Vol. 122, Issue 51
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer
journal, August 2018
- Chen, Leanne D.; Bajdich, Michal; Martirez, J. Mark P.
- Nature Communications, Vol. 9, Issue 1
The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining
journal, September 2016
- Glawe, Henning; Sanna, Antonio; Gross, E. K. U.
- New Journal of Physics, Vol. 18, Issue 9
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999
- Hammer, B.; Hansen, L. B.; Nørskov, J. K.
- Physical Review B, Vol. 59, Issue 11
The FAIR Guiding Principles for scientific data management and stewardship
journal, March 2016
- Wilkinson, Mark D.; Dumontier, Michel; Aalbersberg, IJsbrand Jan
- Scientific Data, Vol. 3, Issue 1
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
journal, October 2015
- Wellendorff, Jess; Silbaugh, Trent L.; Garcia-Pintos, Delfina
- Surface Science, Vol. 640
The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals
journal, September 2018
- Haastrup, Sten; Strange, Mikkel; Pandey, Mohnish
- 2D Materials, Vol. 5, Issue 4
Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation
journal, February 2019
- Boes, Jacob R.; Mamun, Osman; Winther, Kirsten
- The Journal of Physical Chemistry A, Vol. 123, Issue 11
A Review of Recent Literature to Search for an Efficient Catalytic Process for the Conversion of Syngas to Ethanol
journal, March 2008
- Subramani, Velu; Gangwal, Santosh K.
- Energy & Fuels, Vol. 22, Issue 2
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995
- Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J.
- Physical Review B, Vol. 52, Issue 8
AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012
- Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W.
- Computational Materials Science, Vol. 58
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends
journal, February 2015
- Medford, Andrew J.; Shi, Chuan; Hoffmann, Max J.
- Catalysis Letters, Vol. 145, Issue 3
Electrocatalyst approaches and challenges for automotive fuel cells
journal, June 2012
- Debe, Mark K.
- Nature, Vol. 486, Issue 7401
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
journal, June 2012
- Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas
- Physical Review B, Vol. 85, Issue 23
Identifying the Active Surfaces of Electrochemically Tuned LiCoO 2 for Oxygen Evolution Reaction
journal, April 2017
- Lu, Zhiyi; Chen, Guangxu; Li, Yanbin
- Journal of the American Chemical Society, Vol. 139, Issue 17
Extracting Knowledge from Data through Catalysis Informatics
journal, June 2018
- Medford, Andrew J.; Kunz, M. Ross; Ewing, Sarah M.
- ACS Catalysis, Vol. 8, Issue 8
Towards the computational design of solid catalysts
journal, April 2009
- Nørskov, J.; Bligaard, T.; Rossmeisl, J.
- Nature Chemistry, Vol. 1, Issue 1, p. 37-46
High-throughput calculations of catalytic properties of bimetallic alloy surfaces
journal, May 2019
- Mamun, Osman; Winther, Kirsten T.; Boes, Jacob R.
- Scientific Data, Vol. 6, Issue 1
International chemical identifier for reactions (RInChI)
journal, May 2018
- Grethe, Guenter; Blanke, Gerd; Kraut, Hans
- Journal of Cheminformatics, Vol. 10, Issue 1
InChI, the IUPAC International Chemical Identifier
journal, May 2015
- Heller, Stephen R.; McNaught, Alan; Pletnev, Igor
- Journal of Cheminformatics, Vol. 7, Issue 1
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis
journal, December 2011
- Hummelshøj, Jens S.; Abild-Pedersen, Frank; Studt, Felix
- Angewandte Chemie International Edition, Vol. 51, Issue 1
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces
journal, September 2017
- Mallikarjun Sharada, Shaama; Bligaard, Thomas; Luntz, Alan C.
- The Journal of Physical Chemistry C, Vol. 121, Issue 36
Figures / Tables found in this record:
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.