A coordination-based model for transition metal alloy nanoparticles

Nanoscale
Luke T RolingFrank Abild-Pedersen

Abstract

We present a simple approach for predicting the relative energies of bimetallic nanoparticles spanning a wide-ranging combinatorial space, using only the identity and nearest-neighbor coordination number of individual metal atoms as independent parameters. By performing straightforward metal atom adsorption calculations on surface slab models, we parameterize expressions for the energy of metal atoms as a function of their coordination number in 21 bimetallic pairings of fcc metals. We rigorously establish the transferability of our model by predicting relative energies of a series of nanoparticles across a large number of morphologies, sizes, atomic compositions, and arrangements. The model is particularly accurate in predicting atomic rearrangements at or near the metal surfaces, which is essential for its potential applications when studying segregation phenomena or dynamic processes in heterogeneous catalysis. By rapidly forecasting site stabilities with atomic specificity across generic structural and compositional features, our model is able to reverse engineer thermodynamically feasible motifs of active sites in bimetallic nanoparticles through robust property ⇔ structure relations.

References

Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Mar 14, 2008·Chemical Reviews·Riccardo FerrandoRoy L Johnston
Sep 27, 2008·Chemical Society Reviews·Jens K NørskovClaus H Christensen
Sep 17, 2009·Journal of the American Chemical Society·Lin-Lin Wang, Duane D Johnson
Dec 23, 2009·The Journal of Chemical Physics·Nathan S Froemming, Graeme Henkelman
Jan 11, 2011·Advanced Materials·Dingsheng Wang, Yadong Li
Mar 4, 2011·Nano Letters·Giovanni BarcaroLeonid Rubinovich
Oct 25, 2012·Chemical Society Reviews·Meenakshisundaram SankarGraham J Hutchings
Dec 12, 2012·Nanoscale·Alina BrumaRoy L Johnston
Apr 24, 2014·Physical Chemistry Chemical Physics : PCCP·A L GouldC R A Catlow
Jan 3, 2013·The Journal of Physical Chemistry Letters·Lin LiJens K Nørskov
Jan 2, 2016·The Journal of Physical Chemistry Letters·Lin LiJens K Nørskov
Aug 25, 2017·The Journal of Physical Chemistry Letters·Ryosuke Jinnouchi, Ryoji Asahi

❮ Previous
Next ❯

Citations

Oct 19, 2019·Physical Chemistry Chemical Physics : PCCP·Lida Farsi, N Aaron Deskins
Jun 20, 2020·Proceedings of the National Academy of Sciences of the United States of America·An-Chih YangMatteo Cargnello
Jan 23, 2021·The Journal of Chemical Physics·Verena StreibelFrank Abild-Pedersen
Jan 23, 2021·The Journal of Chemical Physics·Tej S ChoksiFrank Abild-Pedersen
Apr 3, 2019·The Journal of Physical Chemistry Letters·Tej S ChoksiFrank Abild-Pedersen
Sep 28, 2021·Physical Chemistry Chemical Physics : PCCP·Philomena Schlexer LamoureuxFrank Abild-Pedersen

❮ Previous
Next ❯

Software Mentioned

Quantum ESPRESSO
ASE
EMT

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Physical Review. B, Condensed Matter
R A Johnson
Hospital Financial Management
L R Walker, E R Greenawald
Physical Chemistry Chemical Physics : PCCP
Keith P McKenna
© 2022 Meta ULC. All rights reserved