Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites

Schumann, Julia; Bao, Yutian; Hannagan, Ryan T.; Sykes, E. Charles H.; Stamatakis, Michail; Michaelides, Angelos

doi:10.1021/acs.jpclett.1c02497

Title: Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites

Abstract

Single-atom alloys (SAAs) make up a special class of alloy surface catalysts that offer well-defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of the host metal, and transport of chemical reactants and products to and from the dopant sites is generally assumed to be facile. Here, by performing density functional theory calculations and surface science experiments, we identify a new physical effect on SAA surfaces, whereby adsorption is destabilized by ≤300 meV on host sites within the perimeter of the reactive dopant site. We identify periodic trends for this behavior and demonstrate a zone of exclusion around the reactive sites for a range of adsorbates and combinations of host and dopant metals. Experiments confirm an increased barrier for diffusion of CO toward the dopant on a RhCu SAA. Furthermore, this effect offers new possibilities for understanding and designing active sites with tunable energetic landscapes surrounding them.

Authors:

^[1]; Bao, Yutian ^[2]; Hannagan, Ryan T. ^[3];

^[3];

^[2];

^[1]

Univ. College London (United Kingdom); Univ. of Cambridge (United Kingdom)
Univ. College London (United Kingdom)
Tufts Univ., Medford, MA (United States)

Publication Date:: Mon Oct 11 00:00:00 EDT 2021

Research Org.:: Tufts Univ., Medford, MA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1844969

Grant/Contract Number:: SC0004738

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry Letters

Additional Journal Information:: Journal Volume: 12; Journal Issue: 41; Journal ID: ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Impurities; Energy; Metals; Adsorption; Diffusion

Citation Formats


                    Schumann, Julia, Bao, Yutian, Hannagan, Ryan T., Sykes, E. Charles H., Stamatakis, Michail, and Michaelides, Angelos. Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites.  United States: N. p., 2021. 
Web.  doi:10.1021/acs.jpclett.1c02497.

Copy to clipboard


                    Schumann, Julia, Bao, Yutian, Hannagan, Ryan T., Sykes, E. Charles H., Stamatakis, Michail, & Michaelides, Angelos. Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites.  United States.  https://doi.org/10.1021/acs.jpclett.1c02497

Copy to clipboard


                    Schumann, Julia, Bao, Yutian, Hannagan, Ryan T., Sykes, E. Charles H., Stamatakis, Michail, and Michaelides, Angelos. Mon .  
"Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites".  United States.  https://doi.org/10.1021/acs.jpclett.1c02497.  https://www.osti.gov/servlets/purl/1844969.

Copy to clipboard


                    
@article{osti_1844969,

  title        = {Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites},

  author       = {Schumann, Julia and Bao, Yutian and Hannagan, Ryan T. and Sykes, E. Charles H. and Stamatakis, Michail and Michaelides, Angelos},

  abstractNote = {Single-atom alloys (SAAs) make up a special class of alloy surface catalysts that offer well-defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of the host metal, and transport of chemical reactants and products to and from the dopant sites is generally assumed to be facile. Here, by performing density functional theory calculations and surface science experiments, we identify a new physical effect on SAA surfaces, whereby adsorption is destabilized by ≤300 meV on host sites within the perimeter of the reactive dopant site. We identify periodic trends for this behavior and demonstrate a zone of exclusion around the reactive sites for a range of adsorbates and combinations of host and dopant metals. Experiments confirm an increased barrier for diffusion of CO toward the dopant on a RhCu SAA. Furthermore, this effect offers new possibilities for understanding and designing active sites with tunable energetic landscapes surrounding them.},

  doi          = {10.1021/acs.jpclett.1c02497},

  journal      = {Journal of Physical Chemistry Letters},

  number       = 41,

  volume       = 12,

  place        = {United States},

  year         = {Mon Oct 11 00:00:00 EDT 2021},

  month        = {Mon Oct 11 00:00:00 EDT 2021}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1021/acs.jpclett.1c02497

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Single-Atom Alloy Catalysis
journal, June 2020

Hannagan, Ryan T.; Giannakakis, Georgios; Flytzani-Stephanopoulos, Maria
Chemical Reviews
DOI: 10.1021/acs.chemrev.0c00078

Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations
journal, March 2012

Kyriakou, Georgios; Boucher, Matthew B.; Jewell, April D.
Science, Vol. 335, Issue 6073
DOI: 10.1126/science.1215864

Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory
journal, January 2018

Thirumalai, Hari; Kitchin, John R.
Topics in Catalysis, Vol. 61, Issue 5-6
DOI: 10.1007/s11244-018-0899-0

Free-atom-like d states in single-atom alloy catalysts
journal, August 2018

Greiner, M. T.; Jones, T. E.; Beeg, S.
Nature Chemistry, Vol. 10, Issue 10
DOI: 10.1038/s41557-018-0125-5

Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys
journal, September 2018

Darby, Matthew T.; Stamatakis, Michail; Michaelides, Angelos
The Journal of Physical Chemistry Letters, Vol. 9, Issue 18
DOI: 10.1021/acs.jpclett.8b01888

First-principles design of a single-atom–alloy propane dehydrogenation catalyst
journal, June 2021

Hannagan, Ryan T.; Giannakakis, Georgios; Réocreux, Romain
Science, Vol. 372, Issue 6549
DOI: 10.1126/science.abg8389

A systematic theoretical study of hydrogen activation, spillover and desorption in single-atom alloys
journal, January 2021

Zhao, Guo-Chen; Qiu, Yong-Qing; Liu, Chun-Guang
Applied Catalysis A: General, Vol. 610
DOI: 10.1016/j.apcata.2020.117948

Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation
journal, January 2018

Marcinkowski, Matthew D.; Darby, Matthew T.; Liu, Jilei
Nature Chemistry, Vol. 10, Issue 3
DOI: 10.1038/nchem.2915

CO oxidation over Pd and Cu catalysts V. Al2O3-supported bimetallic Pd$z.sbnd;Cu particles
journal, September 1991

Choi, K.
Journal of Catalysis, Vol. 131, Issue 1
DOI: 10.1016/0021-9517(91)90321-T

A possible indication of ligand effects in alloying
journal, January 1982

Bastein, Tong G. T. M.; Toolenaar, Frank J. C. M.; Ponec, Vladimir
Journal of the Chemical Society, Chemical Communications, Issue 11
DOI: 10.1039/c39820000627

Alloy catalysts: the concepts
journal, December 2001

Ponec, Vladimir
Applied Catalysis A: General, Vol. 222, Issue 1-2
DOI: 10.1016/S0926-860X(01)00828-6

Ligand and ensemble effects in adsorption on alloy surfaces
journal, January 2001

Liu, P.; Nørskov, J. K.
Physical Chemistry Chemical Physics, Vol. 3, Issue 17
DOI: 10.1039/b103525h

Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys
journal, January 2018

Darby, Matthew T.; Sykes, E. Charles H.; Michaelides, Angelos
Topics in Catalysis, Vol. 61, Issue 5-6
DOI: 10.1007/s11244-017-0882-1

Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts
journal, April 2018

Darby, Matthew T.; Réocreux, Romain; Sykes, E. Charles. H.
ACS Catalysis, Vol. 8, Issue 6
DOI: 10.1021/acscatal.8b00881

Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111)
journal, January 2019

Li, Hao; Chai, Wenrui; Henkelman, Graeme
Journal of Materials Chemistry A, Vol. 7, Issue 41
DOI: 10.1039/C9TA04572D

The effect of single pd atoms on the energetics of recombinative O2 desorption from Au(111)
journal, November 2018

Lucci, Felicia R.; Zhang, Liang; Thuening, Theodore
Surface Science, Vol. 677
DOI: 10.1016/j.susc.2018.08.001

Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy
journal, January 2017

Wang, Ziyun; Hu, P.
Physical Chemistry Chemical Physics, Vol. 19, Issue 7
DOI: 10.1039/C6CP08493A

Achieving rational design of alloy catalysts using a descriptor based on a quantitative structure–energy equation
journal, January 2020

Ding, Yunxuan; Xu, Yarong; Mao, Yu
Chemical Communications, Vol. 56, Issue 21
DOI: 10.1039/C9CC09251J

Beyond Scaling Relations for the Description of Catalytic Materials
journal, February 2019

Andersen, Mie; Levchenko, Sergey V.; Scheffler, Matthias
ACS Catalysis, Vol. 9, Issue 4
DOI: 10.1021/acscatal.8b04478

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
journal, August 2015

Medford, Andrew J.; Vojvodic, Aleksandra; Hummelshøj, Jens S.
Journal of Catalysis, Vol. 328
DOI: 10.1016/j.jcat.2014.12.033

Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts
journal, August 2001

Jacobsen, Claus J. H.; Dahl, Søren; Clausen, Bjerne S.
Journal of the American Chemical Society, Vol. 123, Issue 34
DOI: 10.1021/ja010963d

Alchemical Predictions for Computational Catalysis: Potential and Limitations
journal, September 2017

Saravanan, Karthikeyan; Kitchin, John R.; von Lilienfeld, O. Anatole
The Journal of Physical Chemistry Letters, Vol. 8, Issue 20
DOI: 10.1021/acs.jpclett.7b01974

Combining STM, RAIRS and TPD to Decipher the Dispersion and Interactions Between Active Sites in RhCu Single‐Atom Alloys
journal, November 2019

Hannagan, Ryan T.; Patel, Dipna A.; Cramer, Laura A.
ChemCatChem, Vol. 12, Issue 2
DOI: 10.1002/cctc.201901488

Surface facet dependence of competing alloying mechanisms
journal, December 2020

Wang, Yicheng; Papanikolaou, Konstantinos G.; Hannagan, Ryan T.
The Journal of Chemical Physics, Vol. 153, Issue 24
DOI: 10.1063/5.0034520

Activation barrier for adsorbate surface diffusion, heat of chemisorption, and adsorbate registry: theoretical interrelations
journal, October 1984

Shustorovich, Evgeny
Journal of the American Chemical Society, Vol. 106, Issue 22
DOI: 10.1021/ja00334a003

Self-Consistent Model of Hydrogen Chemisorption
journal, February 1969

Newns, D. M.
Physical Review, Vol. 178, Issue 3
DOI: 10.1103/PhysRev.178.1123

Electronic factors determining the reactivity of metal surfaces
journal, December 1995

Hammer, B.; Nørskov, J. K.
Surface Science, Vol. 343, Issue 3
DOI: 10.1016/0039-6028(96)80007-0

Theoretical surface science and catalysis—calculations and concepts
book, January 2000

Hammer, B.; Nørskov, J. K.
Impact of Surface Science on Catalysis, p. 71-129
DOI: 10.1016/S0360-0564(02)45013-4

Electronic Structure Effects in Transition Metal Surface Chemistry
journal, November 2013

Vojvodic, A.; Nørskov, J. K.; Abild-Pedersen, F.
Topics in Catalysis, Vol. 57, Issue 1-4
DOI: 10.1007/s11244-013-0159-2

Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts
journal, April 2006

Andersson, M.; Bligaard, T.; Kustov, A.
Journal of Catalysis, Vol. 239, Issue 2
DOI: 10.1016/j.jcat.2006.02.016

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
DOI: 10.1038/nchem.2226

Alloy catalysts designed from first principles
journal, October 2004

Greeley, Jeff; Mavrikakis, Manos
Nature Materials, Vol. 3, Issue 11
DOI: 10.1038/nmat1223

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
DOI: 10.1063/1.1737365

Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability
journal, March 2018

Roling, Luke T.; Abild-Pedersen, Frank
ChemCatChem, Vol. 10, Issue 7
DOI: 10.1002/cctc.201701841

Towards the directional transport of molecules on surfaces
journal, August 2017

Wasio, Natalie A.; Murphy, Colin J.; Patel, Dipna A.
Tetrahedron, Vol. 73, Issue 33
DOI: 10.1016/j.tet.2017.06.032

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
DOI: 10.1016/0927-0256(96)00008-0

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
DOI: 10.1103/PhysRevB.54.11169

Chemical accuracy for the van der Waals density functional
journal, December 2009

Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
Journal of Physics: Condensed Matter, Vol. 22, Issue 2
DOI: 10.1088/0953-8984/22/2/022201

Van der Waals density functionals applied to solids
journal, May 2011

Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
Physical Review B, Vol. 83, Issue 19
DOI: 10.1103/PhysRevB.83.195131

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics
journal, June 2011

Stamatakis, Michail; Vlachos, Dionisios G.
The Journal of Chemical Physics, Vol. 134, Issue 21
DOI: 10.1063/1.3596751

Comparison of Queueing Data-Structures for Kinetic Monte Carlo Simulations of Heterogeneous Catalysts
journal, September 2020

Savva, Giannis D.; Stamatakis, Michail
The Journal of Physical Chemistry A, Vol. 124, Issue 38
DOI: 10.1021/acs.jpca.0c06871

A Caching Scheme To Accelerate Kinetic Monte Carlo Simulations of Catalytic Reactions
journal, July 2020

Ravipati, Srikanth; d’Avezac, Mayeul; Nielsen, Jens
The Journal of Physical Chemistry A, Vol. 124, Issue 35
DOI: 10.1021/acs.jpca.0c03571

Exploring the random phase approximation: Application to CO adsorbed on Cu(111)
journal, July 2009

Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias
Physical Review B, Vol. 80, Issue 4
DOI: 10.1103/PhysRevB.80.045402

Quantum Monte Carlo Studies of CO Adsorption on Transition Metal Surfaces
journal, June 2019

Hsing, Cheng-Rong; Chang, Chun-Ming; Cheng, Ching
The Journal of Physical Chemistry C, Vol. 123, Issue 25
DOI: 10.1021/acs.jpcc.9b03780

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
DOI: 10.1021/acs.jpcc.7b12258

CO adsorption energies on metals with correction for high coordination adsorption sites – A density functional study
journal, April 2007

Abild-Pedersen, F.; Andersson, M. P.
Surface Science, Vol. 601, Issue 7
DOI: 10.1016/j.susc.2007.01.052

A Simple Rule of Thumb for Diffusion on Transition-Metal Surfaces
journal, October 2006

Nilekar, Anand Udaykumar; Greeley, Jeff; Mavrikakis, Manos
Angewandte Chemie International Edition, Vol. 45, Issue 42
DOI: 10.1002/anie.200602223

Similar Records in DOE PAGES and OSTI.GOV collections:

Single-Atom Alloy Catalysis

Journal Article Hannagan, Ryan T. ; Giannakakis, Georgios ; Flytzani-Stephanopoulos, Maria ; ... - Chemical Reviews

Single-atom alloys (SAAs) play an increasingly significant role in the field of single-site catalysis and are typically composed of catalytically active elements atomically dispersed in more inert and catalytically selective host metals. SAAs have been shown to catalyze a range of industrially important reactions in electro-, photo-, and thermal catalysis studies. Due to the unique geometry of SAAs, the location of the transition state and the binding site of reaction intermediates are often decoupled, which can enable both facile dissociation of reactants and weak binding of intermediates, two key factors for efficient and selective catalysis. Often, this results in deviationsmore »« less
https://doi.org/10.1021/acs.chemrev.0c00078

Full Text Available
Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys

Journal Article Darby, Matthew T. ; Sykes, E. Charles H. ; Michaelides, Angelos ; ... - Topics in Catalysis

Platinum group metals (PGMs) serve as highly active catalysts in a variety of heterogeneous chemical processes. Unfortunately, their high activity is accompanied by a high affinity for CO and thus, PGMs are susceptible to poisoning. Alloying PGMs with metals exhibiting lower affinity to CO could be an effective strategy toward preventing such poisoning. In this work, we use density functional theory to demonstrate this strategy, focusing on highly dilute alloys of PGMs (Pd, Pt, Rh, Ir and Ni) with poison resistant coinage metal hosts (Cu, Ag, Au), such that individual PGM atoms are dispersed at the atomic limit forming singlemore »« less
Cited by 83
https://doi.org/10.1007/s11244-017-0882-1

Full Text Available
Carbon Monoxide Mediated Hydrogen Release from PtCu Single-Atom Alloys: The Punctured Molecular Cork Effect

Journal Article Darby, Matthew T. ; Lucci, Felicia R. ; Marcinkowski, Matthew D. ; ... - Journal of Physical Chemistry. C

Pt-based materials are used extensively in heterogeneous catalytic processes, yet they are notoriously susceptible to poisoning by CO. In contrast, highly dilute binary alloys formed of isolated Pt atoms in a Cu metal host, known as PtCu single-atom alloys (SAAs), are more resilient to CO poisoning during catalytic hydrogenation reactions. In this article, we describe how CO affects the adsorption and desorption of H₂ from a model PtCu(111) SAA surface and gain a microscopic understanding of these species’ interaction at the Pt atom active sites. By combining temperature-programmed desorption and scanning tunneling microscopy with first-principles kinetic Monte Carlo, we identifymore »« less
Cited by 14
https://doi.org/10.1021/acs.jpcc.9b01213

Full Text Available
Combining STM, RAIRS and TPD to Decipher the Dispersion and Interactions Between Active Sites in RhCu Single-Atom Alloys

Journal Article Hannagan, Ryan T. ; Patel, Dipna A. ; Cramer, Laura A. ; ... - ChemCatChem

Single-atom alloys are a new class of heterogeneous catalyst in which trace amounts of metal dopants exist as individual, isolated sites in a host metal. In this study, we examine RhCu, a new single-atom alloy with a combination of scanning tunneling microscopy, reflectance absorption infrared spectroscopy, and temperature programed desorption to understand the atomic structure of the alloy and correlate this with the behavior of CO, a common probe molecule. We find that Rh alloys into Cu(111) preferentially from step edges. As such, step density plays an important role in the vibrational structure of CO on isolated Rh sites. Wemore »« less
Cited by 24
https://doi.org/10.1002/cctc.201901488

Full Text Available
A Priori Design of Dual-Atom Alloy Sites and Experimental Demonstration of Ethanol Dehydrogenation and Dehydration on PtCrAg

Journal Article Kress, Paul L. ; Zhang, Shengjie ; Wang, Yicheng ; ... - Journal of the American Chemical Society

Single-atom catalysts have received significant attention for their ability to enable highly selective reactions. However, many reactions require more than one adjacent site to align reactants or break specific bonds. For example, breaking a C–O or O–H bond may be facilitated by a dual site containing an oxophilic element and a carbophilic or “hydrogenphilic” element that binds each molecular fragment. However, design of stable and well-defined dual-atom sites with desirable reactivity is difficult due to the complexity of multicomponent catalytic surfaces. Here, we describe a new type of dual-atom system, trimetallic dual-atom alloys, which were designed via computation of themore »« less
https://doi.org/10.1021/jacs.2c13577

Similar Records

Title: Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites

Abstract

Citation Formats

Single-Atom Alloy Catalysis journal, June 2020

Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations journal, March 2012

Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory journal, January 2018

Free-atom-like d states in single-atom alloy catalysts journal, August 2018

Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys journal, September 2018

First-principles design of a single-atom–alloy propane dehydrogenation catalyst journal, June 2021

A systematic theoretical study of hydrogen activation, spillover and desorption in single-atom alloys journal, January 2021

Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation journal, January 2018

CO oxidation over Pd and Cu catalysts V. Al2O3-supported bimetallic Pd$z.sbnd;Cu particles journal, September 1991

A possible indication of ligand effects in alloying journal, January 1982

Alloy catalysts: the concepts journal, December 2001

Ligand and ensemble effects in adsorption on alloy surfaces journal, January 2001

Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys journal, January 2018

Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts journal, April 2018

Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111) journal, January 2019

The effect of single pd atoms on the energetics of recombinative O2 desorption from Au(111) journal, November 2018

Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy journal, January 2017

Achieving rational design of alloy catalysts using a descriptor based on a quantitative structure–energy equation journal, January 2020

Beyond Scaling Relations for the Description of Catalytic Materials journal, February 2019

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis journal, August 2015

Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts journal, August 2001

Alchemical Predictions for Computational Catalysis: Potential and Limitations journal, September 2017

Combining STM, RAIRS and TPD to Decipher the Dispersion and Interactions Between Active Sites in RhCu Single‐Atom Alloys journal, November 2019

Surface facet dependence of competing alloying mechanisms journal, December 2020

Activation barrier for adsorbate surface diffusion, heat of chemisorption, and adsorbate registry: theoretical interrelations journal, October 1984

Self-Consistent Model of Hydrogen Chemisorption journal, February 1969

Electronic factors determining the reactivity of metal surfaces journal, December 1995

Theoretical surface science and catalysis—calculations and concepts book, January 2000

Electronic Structure Effects in Transition Metal Surface Chemistry journal, November 2013

Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts journal, April 2006

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers journal, April 2015

Alloy catalysts designed from first principles journal, October 2004

Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals journal, June 2004

Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability journal, March 2018

Towards the directional transport of molecules on surfaces journal, August 2017

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Chemical accuracy for the van der Waals density functional journal, December 2009

Van der Waals density functionals applied to solids journal, May 2011

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics journal, June 2011

Comparison of Queueing Data-Structures for Kinetic Monte Carlo Simulations of Heterogeneous Catalysts journal, September 2020

A Caching Scheme To Accelerate Kinetic Monte Carlo Simulations of Catalytic Reactions journal, July 2020

Exploring the random phase approximation: Application to CO adsorbed on Cu(111) journal, July 2009

Quantum Monte Carlo Studies of CO Adsorption on Transition Metal Surfaces journal, June 2019

Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory journal, February 2018

CO adsorption energies on metals with correction for high coordination adsorption sites – A density functional study journal, April 2007

A Simple Rule of Thumb for Diffusion on Transition-Metal Surfaces journal, October 2006

Single-Atom Alloy Catalysis
journal, June 2020

Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations
journal, March 2012

Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory
journal, January 2018

Free-atom-like d states in single-atom alloy catalysts
journal, August 2018

Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys
journal, September 2018

First-principles design of a single-atom–alloy propane dehydrogenation catalyst
journal, June 2021

A systematic theoretical study of hydrogen activation, spillover and desorption in single-atom alloys
journal, January 2021

Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation
journal, January 2018

CO oxidation over Pd and Cu catalysts V. Al2O3-supported bimetallic Pd$z.sbnd;Cu particles
journal, September 1991

A possible indication of ligand effects in alloying
journal, January 1982

Alloy catalysts: the concepts
journal, December 2001

Ligand and ensemble effects in adsorption on alloy surfaces
journal, January 2001

Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys
journal, January 2018

Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts
journal, April 2018

Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111)
journal, January 2019

The effect of single pd atoms on the energetics of recombinative O2 desorption from Au(111)
journal, November 2018

Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy
journal, January 2017

Achieving rational design of alloy catalysts using a descriptor based on a quantitative structure–energy equation
journal, January 2020

Beyond Scaling Relations for the Description of Catalytic Materials
journal, February 2019

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
journal, August 2015

Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts
journal, August 2001

Alchemical Predictions for Computational Catalysis: Potential and Limitations
journal, September 2017

Combining STM, RAIRS and TPD to Decipher the Dispersion and Interactions Between Active Sites in RhCu Single‐Atom Alloys
journal, November 2019

Surface facet dependence of competing alloying mechanisms
journal, December 2020

Activation barrier for adsorbate surface diffusion, heat of chemisorption, and adsorbate registry: theoretical interrelations
journal, October 1984

Self-Consistent Model of Hydrogen Chemisorption
journal, February 1969

Electronic factors determining the reactivity of metal surfaces
journal, December 1995

Theoretical surface science and catalysis—calculations and concepts
book, January 2000

Electronic Structure Effects in Transition Metal Surface Chemistry
journal, November 2013

Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts
journal, April 2006

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers
journal, April 2015

Alloy catalysts designed from first principles
journal, October 2004

Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals
journal, June 2004

Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability
journal, March 2018

Towards the directional transport of molecules on surfaces
journal, August 2017

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Chemical accuracy for the van der Waals density functional
journal, December 2009

Van der Waals density functionals applied to solids
journal, May 2011

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics
journal, June 2011

Comparison of Queueing Data-Structures for Kinetic Monte Carlo Simulations of Heterogeneous Catalysts
journal, September 2020

A Caching Scheme To Accelerate Kinetic Monte Carlo Simulations of Catalytic Reactions
journal, July 2020

Exploring the random phase approximation: Application to CO adsorbed on Cu(111)
journal, July 2009

Quantum Monte Carlo Studies of CO Adsorption on Transition Metal Surfaces
journal, June 2019

Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory
journal, February 2018

CO adsorption energies on metals with correction for high coordination adsorption sites – A density functional study
journal, April 2007

A Simple Rule of Thumb for Diffusion on Transition-Metal Surfaces
journal, October 2006