Enumeration of surface site nuclearity and shape in a database of intermetallic low-index surface facets

Sharma, Unnatti; Nguyen, Angela; Kitchin, John R.; Ulissi, Zachary W.; Janik, Michael J.

doi:10.1016/j.jcat.2024.115795

Title: Enumeration of surface site nuclearity and shape in a database of intermetallic low-index surface facets

Journal Article · 30 November 2024 · Journal of Catalysis

DOI: https://doi.org/10.1016/j.jcat.2024.115795 · OSTI ID:2475893

;

; Ulissi, Zachary W.; Janik, Michael J.

Not Available

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

OSTI ID:: 2475893

Journal Information:: Journal of Catalysis, Journal Name: Journal of Catalysis Journal Issue: C Vol. 440; ISSN 0021-9517

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (40)

Theoretical study on Pd dimer and trimer interaction with the hydrogen molecule Castillo, S.; Cruz, A.; Bertin, V. International Journal of Quantum Chemistry, Vol. 62, Issue 1 https://doi.org/10.1002/(SICI)1097-461X(1997)62:1<29::AID-QUA4>3.0.CO;2-5	journal	January 1997
Semihydrogenation of Acetylene on Indium Oxide: Proposed Single-Ensemble Catalysis Albani, Davide; Capdevila-Cortada, Marçal; Vilé, Gianvito Angewandte Chemie International Edition, Vol. 56, Issue 36 https://doi.org/10.1002/anie.201704999	journal	July 2017
Intermetallic Compounds as Selective Heterogeneous Catalysts: Insights from DFT Krajčí, Marian; Hafner, Jürgen ChemCatChem, Vol. 8, Issue 1 https://doi.org/10.1002/cctc.201500733	journal	December 2015
A New Adjacency Matrix for Finite Graphs Staples, George Stacey Advances in Applied Clifford Algebras, Vol. 18, Issue 3-4 https://doi.org/10.1007/s00006-008-0116-5	journal	June 2008
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
Thermodynamics of intermetallic phases with the triple-defect B2 structure Neumann, J. P.; Chang, Y. A.; Lee, C. M. Acta Metallurgica, Vol. 24, Issue 7 https://doi.org/10.1016/0001-6160(76)90078-X	journal	July 1976
Graph isomorphism, general remarks Miller, Gary L. Journal of Computer and System Sciences, Vol. 18, Issue 2 https://doi.org/10.1016/0022-0000(79)90043-6	journal	April 1979
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural Liu, Wei; Yang, Yusen; Chen, Lifang Applied Catalysis B: Environmental, Vol. 282 https://doi.org/10.1016/j.apcatb.2020.119569	journal	March 2021
Intermetallics in catalysis: An exciting subset of multimetallic catalysts Dasgupta, Anish; Rioux, Robert M. Catalysis Today, Vol. 330 https://doi.org/10.1016/j.cattod.2018.05.048	journal	June 2019
Propane Dehydrogenation on Single-Site [PtZn4] Intermetallic Catalysts Chen, Sai; Zhao, Zhi-Jian; Mu, Rentao Chem, Vol. 7, Issue 2 https://doi.org/10.1016/j.chempr.2020.10.008	journal	February 2021
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.002	journal	June 2012
Crystal nets as graphs: Terminology and definitions Delgado-Friedrichs, Olaf; O’Keeffe, Michael Journal of Solid State Chemistry, Vol. 178, Issue 8 https://doi.org/10.1016/j.jssc.2005.06.011	journal	August 2005
Efficient creation and convergence of surface slabs Sun, Wenhao; Ceder, Gerbrand Surface Science, Vol. 617 https://doi.org/10.1016/j.susc.2013.05.016	journal	November 2013
Single-Atom Alloys as a Reductionist Approach to the Rational Design of Heterogeneous Catalysts Giannakakis, Georgios; Flytzani-Stephanopoulos, Maria; Sykes, E. Charles H. Accounts of Chemical Research, Vol. 52, Issue 1 https://doi.org/10.1021/acs.accounts.8b00490	journal	December 2018
Open Catalyst 2020 (OC20) Dataset and Community Challenges Chanussot, Lowik; Das, Abhishek; Goyal, Siddharth ACS Catalysis, Vol. 11, Issue 10 https://doi.org/10.1021/acscatal.0c04525	journal	May 2021
PdZn Intermetallic Nanostructure with Pd–Zn–Pd Ensembles for Highly Active and Chemoselective Semi-Hydrogenation of Acetylene Zhou, Huiran; Yang, Xiaofeng; Li, Lin ACS Catalysis, Vol. 6, Issue 2 https://doi.org/10.1021/acscatal.5b01933	journal	January 2016
Design of a Pd–Au Nitrite Reduction Catalyst by Identifying and Optimizing Active Ensembles Li, Hao; Guo, Sujin; Shin, Kihyun ACS Catalysis, Vol. 9, Issue 9 https://doi.org/10.1021/acscatal.9b02182	journal	July 2019
Structure Sensitivity of Acetylene Semi-Hydrogenation on Pt Single Atoms and Subnanometer Clusters Kuo, Chun-Te; Lu, Yubing; Kovarik, Libor ACS Catalysis, Vol. 9, Issue 12 https://doi.org/10.1021/acscatal.9b02840	journal	October 2019
Pd−Ga Intermetallic Compounds as Highly Selective Semihydrogenation Catalysts Armbrüster, Marc; Kovnir, Kirill; Behrens, Malte Journal of the American Chemical Society, Vol. 132, Issue 42 https://doi.org/10.1021/ja106568t	journal	October 2010
Isolated Single-Atom Pd Sites in Intermetallic Nanostructures: High Catalytic Selectivity for Semihydrogenation of Alkynes Feng, Quanchen; Zhao, Shu; Wang, Yu Journal of the American Chemical Society, Vol. 139, Issue 21 https://doi.org/10.1021/jacs.7b01471	journal	May 2017
Intermetallic Compound Pd ₂ Ga as a Selective Catalyst for the Semi-Hydrogenation of Acetylene: From Model to High Performance Systems Ota, Antje; Armbrüster, Marc; Behrens, Malte The Journal of Physical Chemistry C, Vol. 115, Issue 4 https://doi.org/10.1021/jp109226r	journal	September 2010
Reconstruction of TiAl Intermetallic Surfaces: A Combined STM and DFT Study Islam, Mazharul M.; Noumet, Anne-Gaëlle; Wiame, Frédéric The Journal of Physical Chemistry C, Vol. 115, Issue 8 https://doi.org/10.1021/jp110278t	journal	February 2011
Ensemble Effect Evidenced by CO Adsorption on the 3-Fold PdGa Surfaces Prinz, Jan; Gaspari, Roberto; Stöckl, Quirin S. The Journal of Physical Chemistry C, Vol. 118, Issue 23 https://doi.org/10.1021/jp501584f	journal	May 2014
Directing reaction pathways by catalyst active-site selection using self-assembled monolayers Pang, Simon H.; Schoenbaum, Carolyn A.; Schwartz, Daniel K. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3448	journal	September 2013
Single-atom Pt in intermetallics as an ultrastable and selective catalyst for propane dehydrogenation Nakaya, Yuki; Hirayama, Jun; Yamazoe, Seiji Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16693-9	journal	June 2020
Defect-driven nanostructuring of low-nuclearity Pt-Mo ensembles for continuous gas-phase formic acid dehydrogenation Guo, Luyao; Zhuge, Kaixuan; Yan, Siyang Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-42759-5	journal	November 2023
Graph theory approach to determine configurations of multidentate and high coverage adsorbates for heterogeneous catalysis Deshpande, Siddharth; Maxson, Tristan; Greeley, Jeffrey npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0345-2	journal	June 2020
Atomic control of active-site ensembles in ordered alloys to enhance hydrogenation selectivity Dasgupta, Anish; He, Haoran; Gong, Rushi Nature Chemistry, Vol. 14, Issue 5 https://doi.org/10.1038/s41557-021-00855-3	journal	February 2022
Ternary intermetallic LaCoSi as a catalyst for N2 activation Gong, Yutong; Wu, Jiazhen; Kitano, Masaaki Nature Catalysis, Vol. 1, Issue 3 https://doi.org/10.1038/s41929-017-0022-0	journal	January 2018
Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution Tran, Kevin; Ulissi, Zachary W. Nature Catalysis, Vol. 1, Issue 9 https://doi.org/10.1038/s41929-018-0142-1	journal	September 2018
Active-site isolation in intermetallics enables precise identification of elementary reaction kinetics during olefin hydrogenation He, Haoran; Canning, Griffin A.; Nguyen, Angela Nature Catalysis, Vol. 6, Issue 7 https://doi.org/10.1038/s41929-023-00978-5	journal	June 2023
Surface energies of elemental crystals Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran Scientific Data, Vol. 3, Issue 1 https://doi.org/10.1038/sdata.2016.80	journal	September 2016
Hydrogen adsorption on bimetallic PdAu(111) surface alloys: minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement Takehiro, Naoki; Liu, Ping; Bergbreiter, Andreas Phys. Chem. Chem. Phys., Vol. 16, Issue 43 https://doi.org/10.1039/C4CP02589J	journal	January 2014
Pd–In intermetallic alloy nanoparticles: highly selective ethane dehydrogenation catalysts Wu, Zhenwei; Wegener, Evan C.; Tseng, Han-Ting Catalysis Science & Technology, Vol. 6, Issue 18 https://doi.org/10.1039/C6CY00491A	journal	January 2016
Selective hydrogenation of acetylene on Cu–Pd intermetallic compounds and Pd atoms substituted Cu(111) surfaces Yuan, Dingwang; Cai, Li; Xie, Tuanping Physical Chemistry Chemical Physics, Vol. 23, Issue 14 https://doi.org/10.1039/D0CP05285J	journal	January 2021
Catlas: an automated framework for catalyst discovery demonstrated for direct syngas conversion Wander, Brook; Broderick, Kirby; Ulissi, Zachary W. Catalysis Science & Technology, Vol. 12, Issue 20 https://doi.org/10.1039/D2CY01267G	journal	January 2022
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
On k-Nearest Neighbor Voronoi Diagrams in the Plane IEEE Transactions on Computers, Vol. C-31, Issue 6 https://doi.org/10.1109/TC.1982.1676031	journal	June 1982
Dask: Parallel Computation with Blocked algorithms and Task Scheduling Rocklin, Matthew Proceedings of the Python in Science Conference https://doi.org/10.25080/Majora-7b98e3ed-013	conference	January 2015
DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction Liu, Ji; Fan, Xiaofeng; Sun, Chang Materials, Vol. 11, Issue 1 https://doi.org/10.3390/ma11010033	journal	December 2017

Similar Records

The atomic structure of low-index surfaces of the intermetallic compound InPd

Journal Article · 2015 · Journal of Chemical Physics · OSTI ID:22493554

McGuirk, G. M.; Ledieu, J.; Gaudry, É.; +12 more

Shape regulation of high-index facet nanoparticles by dealloying

Journal Article · 2019 · Science · OSTI ID:1561411

Huang, Liliang; Liu, Mohan; Lin, Haixin; +5 more

Protein variants in human cells: enumeration by protein indexing

Journal Article · 1984 · Ann. N.Y. Acad. Sci.; (United States) · OSTI ID:5020757

Anderson, N L; Giometti, C S; Gemmell, M A; +1 more

Title: Enumeration of surface site nuclearity and shape in a database of intermetallic low-index surface facets

Citation Formats

References (40)

Similar Records

Related Subjects