Computational catalyst screening: Scaling, bond-order and catalysis
Abstract
Here, the design of new and better heterogeneous catalysts needed to accommodate the growing demand for energy from renewable sources is an important challenge for coming generations. Most surface catalyzed processes involve a large number of complex reaction networks and the energetics ultimately defines the turn-over-frequency and the selectivity of the process. In order not to get lost in the large quantities of data, simplification schemes that still contain the key elements of the reaction are required. Adsorption and transition state scaling relations constitutes such a scheme that not only maps the reaction relevant information in terms of few parameters but also provides an efficient way of screening for new materials in a continuous multi-dimensional energy space. As with all relations they impose certain restrictions on what can be achieved and in this paper, I show why these limitations exist and how we can change the behavior through an energy-resolved approach that still maintains the screening capabilities needed in computational catalysis.
- Authors:
-
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1349301
- Alternate Identifier(s):
- OSTI ID: 1255478
- Grant/Contract Number:
- AC02-76SF00515
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Catalysis Today
- Additional Journal Information:
- Journal Volume: 272; Journal Issue: C; Journal ID: ISSN 0920-5861
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING; DFT; scaling relations; volcano plots
Citation Formats
Abild-Pedersen, Frank. Computational catalyst screening: Scaling, bond-order and catalysis. United States: N. p., 2015.
Web. doi:10.1016/j.cattod.2015.08.056.
Abild-Pedersen, Frank. Computational catalyst screening: Scaling, bond-order and catalysis. United States. https://doi.org/10.1016/j.cattod.2015.08.056
Abild-Pedersen, Frank. Thu .
"Computational catalyst screening: Scaling, bond-order and catalysis". United States. https://doi.org/10.1016/j.cattod.2015.08.056. https://www.osti.gov/servlets/purl/1349301.
@article{osti_1349301,
title = {Computational catalyst screening: Scaling, bond-order and catalysis},
author = {Abild-Pedersen, Frank},
abstractNote = {Here, the design of new and better heterogeneous catalysts needed to accommodate the growing demand for energy from renewable sources is an important challenge for coming generations. Most surface catalyzed processes involve a large number of complex reaction networks and the energetics ultimately defines the turn-over-frequency and the selectivity of the process. In order not to get lost in the large quantities of data, simplification schemes that still contain the key elements of the reaction are required. Adsorption and transition state scaling relations constitutes such a scheme that not only maps the reaction relevant information in terms of few parameters but also provides an efficient way of screening for new materials in a continuous multi-dimensional energy space. As with all relations they impose certain restrictions on what can be achieved and in this paper, I show why these limitations exist and how we can change the behavior through an energy-resolved approach that still maintains the screening capabilities needed in computational catalysis.},
doi = {10.1016/j.cattod.2015.08.056},
journal = {Catalysis Today},
number = C,
volume = 272,
place = {United States},
year = {Thu Oct 01 00:00:00 EDT 2015},
month = {Thu Oct 01 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 36 works
Citation information provided by
Web of Science
Web of Science
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:
Controlling the catalytic bond-breaking selectivity of Ni surfaces by step blocking
journal, January 2005
- Vang, Ronnie T.; Honkala, Karoliina; Dahl, Søren
- Nature Materials, Vol. 4, Issue 2
Exploring the limits: A low-pressure, low-temperature Haber–Bosch process
journal, April 2014
- Vojvodic, Aleksandra; Medford, Andrew James; Studt, Felix
- Chemical Physics Letters, Vol. 598
Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene
journal, June 2008
- Studt, F.; Abild-Pedersen, F.; Bligaard, T.
- Science, Vol. 320, Issue 5881
CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations
journal, February 2004
- Gajdo, Marek; Eichler, Andreas; Hafner, Jürgen
- Journal of Physics: Condensed Matter, Vol. 16, Issue 8
The nature of the active site in heterogeneous metal catalysis
journal, January 2008
- Nørskov, Jens K.; Bligaard, Thomas; Hvolbæk, Britt
- Chemical Society Reviews, Vol. 37, Issue 10
CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study
journal, April 2008
- Rogal, Jutta; Reuter, Karsten; Scheffler, Matthias
- Physical Review B, Vol. 77, Issue 15
Electronic factors determining the reactivity of metal surfaces
journal, December 1995
- Hammer, B.; Nørskov, J. K.
- Surface Science, Vol. 343, Issue 3
Steam Reforming of Hydrocarbons on Noble Metal Catalysts (Part 1): The Catalytic Activity in Methane-Steam Reaction
journal, January 1974
- Kikuchi, Eiichi; Tanaka, Shigeru; Yamazaki, Yoshihiro
- Bulletin of The Japan Petroleum Institute, Vol. 16, Issue 2
Mixed-Metal Pt Monolayer Electrocatalysts for Enhanced Oxygen Reduction Kinetics
journal, September 2005
- Zhang, Junliang; Vukmirovic, Miomir B.; Sasaki, Kotaro
- Journal of the American Chemical Society, Vol. 127, Issue 36
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol
journal, March 2014
- Studt, Felix; Sharafutdinov, Irek; Abild-Pedersen, Frank
- Nature Chemistry, Vol. 6, Issue 4
Interatomic interactions in the effective-medium theory
journal, May 1987
- Jacobsen, K. W.; Norskov, J. K.; Puska, M. J.
- Physical Review B, Vol. 35, Issue 14
Further considerations on the thermodynamics of chemical equilibria and reaction rates
journal, January 1936
- Evans, M. G.; Polanyi, M.
- Transactions of the Faraday Society, Vol. 32
Measuring and Relating the Electronic Structures of Nonmodel Supported Catalytic Materials to Their Performance
journal, February 2009
- Nikolla, Eranda; Schwank, Johannes; Linic, Suljo
- Journal of the American Chemical Society, Vol. 131, Issue 7
Alloy catalysts designed from first principles
journal, October 2004
- Greeley, Jeff; Mavrikakis, Manos
- Nature Materials, Vol. 3, Issue 11
NO oxidation properties of Pt(111) revealed by ab initio kinetic simulations
journal, March 2005
- Ovesson, S.; Lundqvist, B. I.; Schneider, W. F.
- Physical Review B, Vol. 71, Issue 11
Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces
journal, June 2008
- Fernández, Eva M.; Moses, Poul G.; Toftelund, Anja
- Angewandte Chemie International Edition, Vol. 47, Issue 25
First principles calculations and experimental insight into methane steam reforming over transition metal catalysts
journal, October 2008
- Jones, G.; Jakobsen, J.; Shim, S.
- Journal of Catalysis, Vol. 259, Issue 1
Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption
journal, October 2014
- Tsai, Charlie; Chan, Karen; Nørskov, Jens K.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 21
Activity of nickel catalysts for steam reforming of hydrocarbons
journal, November 1973
- Rostrupnielsen, J.
- Journal of Catalysis, Vol. 31, Issue 2
Assessing the reliability of calculated catalytic ammonia synthesis rates
journal, July 2014
- Medford, A. J.; Wellendorff, J.; Vojvodic, A.
- Science, Vol. 345, Issue 6193
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis
journal, May 2004
- Bligaard, T.; Nørskov, J. K.; Dahl, S.
- Journal of Catalysis, Vol. 224, Issue 1
Examining the Linearity of Transition State Scaling Relations
journal, May 2015
- Plessow, Philipp N.; Abild-Pedersen, Frank
- The Journal of Physical Chemistry C, Vol. 119, Issue 19
Scaling relations between adsorption energies for computational screening and design of catalysts
journal, January 2014
- Montemore, Matthew M.; Medlin, J. Will
- Catal. Sci. Technol., Vol. 4, Issue 11
Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces
journal, December 2011
- Jones, Glenn; Studt, Felix; Abild-Pedersen, Frank
- Chemical Engineering Science, Vol. 66, Issue 24
Identification of the Scaling Relations for Binary Noble-Metal Nanoparticles
journal, February 2013
- Fu, Qiang; Cao, Xinrui; Luo, Yi
- The Journal of Physical Chemistry C, Vol. 117, Issue 6
Molecular N2 chemisorption—specific adsorption on step defect sites on Pt surfaces
journal, November 1999
- Tripa, C. Emil; Zubkov, Tykhon S.; Yates, John T.
- The Journal of Chemical Physics, Vol. 111, Issue 18
Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers
journal, April 2015
- Calle-Vallejo, Federico; Loffreda, David; Koper, Marc T. M.
- Nature Chemistry, Vol. 7, Issue 5
Transition-state scaling relations in zeolite catalysis: influence of framework topology and acid-site reactivity
journal, January 2015
- Wang, Chuan-Ming; Brogaard, Rasmus Y.; Xie, Zai-Ku
- Catalysis Science & Technology, Vol. 5, Issue 5
Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces
journal, April 2014
- Liu, Bin; Cheng, Lei; Curtiss, Larry
- Surface Science, Vol. 622
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces
journal, July 2007
- Abild-Pedersen, F.; Greeley, J.; Studt, F.
- Physical Review Letters, Vol. 99, Issue 1
Study of mixed steam and CO2 reforming of CH4 to syngas on MgO-supported metals
journal, December 1994
- Qin, D.; Lapszewicz, J.
- Catalysis Today, Vol. 21, Issue 2-3
The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts
journal, April 2012
- Behrens, M.; Studt, F.; Kasatkin, I.
- Science, Vol. 336, Issue 6083, p. 893-897
Activity Descriptors for CO 2 Electroreduction to Methane on Transition-Metal Catalysts
journal, January 2012
- Peterson, Andrew A.; Nørskov, Jens K.
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 2
Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted-Evans-Polanyi Relations: A Theoretical Insight
journal, September 2009
- Loffreda, David; Delbecq, Françoise; Vigné, Fabienne
- Angewandte Chemie International Edition, Vol. 48, Issue 47
Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals
journal, June 2004
- Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A.
- The Journal of Chemical Physics, Vol. 120, Issue 21
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
Special Sites at Noble and Late Transition Metal Catalysts
journal, March 2006
- Hammer, B.
- Topics in Catalysis, Vol. 37, Issue 1
Chemisorption on metal surfaces
journal, October 1990
- Norsko, J. K.
- Reports on Progress in Physics, Vol. 53, Issue 10
Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study
journal, January 2010
- Schnur, Sebastian; Groß, Axel
- Physical Review B, Vol. 81, Issue 3
Role of Steps in Activation on Ru(0001)
journal, August 1999
- Dahl, S.; Logadottir, A.; Egeberg, R. C.
- Physical Review Letters, Vol. 83, Issue 9
Local reactivity of metal overlayers: Density functional theory calculations of Pd on Au
journal, January 2003
- Roudgar, Ata; Groß, Axel
- Physical Review B, Vol. 67, Issue 3
CO2-Reforming of Methane over Transition Metals
journal, November 1993
- Rostrupnielsen, J. R.; Hansen, J. H. B.
- Journal of Catalysis, Vol. 144, Issue 1
Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals
journal, November 2010
- Salciccioli, M.; Chen, Y.; Vlachos, D. G.
- The Journal of Physical Chemistry C, Vol. 114, Issue 47
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
journal, September 2009
- Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S.
- Nature Chemistry, Vol. 1, Issue 7, p. 552-556
Die katalytische Zersetzung des Nitramids und ihre physikalisch-chemische Bedeutung
journal, January 1924
- Brönsted, J. N.; Pedersen, Kai
- Zeitschrift für Physikalische Chemie, Vol. 108U, Issue 1
Works referencing / citing this record:
Controlling Stability and Selectivity in the Competing Chlorine and Oxygen Evolution Reaction over Transition Metal Oxide Electrodes
journal, July 2019
- Exner, Kai S.
- ChemElectroChem, Vol. 6, Issue 13
A genomic characterisation of monometallic nanoparticles
journal, January 2019
- Rossi, Kevin; Asara, Gian Giacomo; Baletto, Francesca
- Physical Chemistry Chemical Physics, Vol. 21, Issue 9
Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates
journal, November 2018
- Choksi, Tej; Majumdar, Paulami; Greeley, Jeffrey P.
- Angewandte Chemie, Vol. 130, Issue 47
Perspective: On the active site model in computational catalyst screening
journal, January 2017
- Reuter, Karsten; Plaisance, Craig P.; Oberhofer, Harald
- The Journal of Chemical Physics, Vol. 146, Issue 4
Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates
journal, October 2018
- Choksi, Tej; Majumdar, Paulami; Greeley, Jeffrey P.
- Angewandte Chemie International Edition, Vol. 57, Issue 47
Statistical Analysis and Discovery of Heterogeneous Catalysts Based on Machine Learning from Diverse Published Data
journal, August 2019
- Suzuki, Keisuke; Toyao, Takashi; Maeno, Zen
- ChemCatChem, Vol. 11, Issue 18
In silico high throughput screening of bimetallic and single atom alloys using machine learning and ab initio microkinetic modelling
journal, January 2020
- Saxena, Shivam; Khan, Tuhin Suvra; Jalid, Fatima
- Journal of Materials Chemistry A, Vol. 8, Issue 1
Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights
journal, March 2020
- Choksi, Tej S.; Streibel, Verena; Abild-Pedersen, Frank
- The Journal of Chemical Physics, Vol. 152, Issue 9
Generic approach to access barriers in dehydrogenation reactions
journal, March 2018
- Yu, Liang; Vilella, Laia; Abild-Pedersen, Frank
- Communications Chemistry, Vol. 1, Issue 1
Statistical Analysis and Discovery of Heterogeneous Catalysts Based on Machine Learning from Diverse Published Data
journal, August 2019
- Suzuki, Keisuke; Toyao, Takashi; Maeno, Zen
- ChemCatChem, Vol. 11, Issue 18
A genomic characterization of metallic nanoparticles
text, January 2018
- Rossi, Kevin; Asara, Gian Giacomo; Baletto, Francesca
- arXiv
Stability of metallic edges and Fermi-level pinning in transition-metal dichalcogenide nanoribbons
preprint, January 2016
- Davelou, Daphne; Kopidakis, Georgios; Kaxiras, Efthimios
- arXiv