Sulfur-enhanced dynamics of coinage metal(111) surfaces: Step edges versus terraces as locations for metal-sulfur complex formation

Liu, Da-Jiang; Evans, James W.

doi:10.1116/6.0001408

Title: Sulfur-enhanced dynamics of coinage metal(111) surfaces: Step edges versus terraces as locations for metal-sulfur complex formation

Abstract

The propensity of trace amounts of sulfur adsorbed on coinage metal(111) surfaces to dramatically enhance surface dynamics has been demonstrated by STM observations of accelerated 2D island decay for Cu and Ag. It is generally accepted that this enhancement is due to the formation of adsorbed metal-sulfur complexes, which facilitate surface mass transport of the metal. These complexes were originally proposed to form on terraces following the extraction of metal atoms from step edges and subsequent combination with sulfur on the terraces. However, even when thermodynamically feasible, this mechanism may not be kinetically viable for some complexes due to limited coupling of the complex concentration to the surface diffusion flux of metal atoms. Focusing on the case of Cu, we assess various scenarios where complexes are formed either on terraces or instead directly at step edges, the latter being a new paradigm. In this work, a new pathway is proposed for the formation on terraces. A rich variety of structures incorporating S at step edges exist, which could provide a viable source for complexes, at least from a thermodynamic perspective. However, it is necessary to also assess the activation barrier for complex formation and detachment from step edges. This ismore »« less

Authors:

^[1];

^[2]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Publication Date:: Wed Feb 09 00:00:00 EST 2022

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE

OSTI Identifier:: 1846441

Alternate Identifier(s):: OSTI ID: 1844282

Report Number(s):: IS-J-722
Journal ID: ISSN 0734-2101

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Vacuum Science and Technology A

Additional Journal Information:: Journal Volume: 40; Journal Issue: 2; Journal ID: ISSN 0734-2101

Publisher:: American Vacuum Society / AIP

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Surface physics; Surface dynamics; Mass diffusivity; Machine learning; Diffusion barriers; Ab-initio molecular dynamics; Density functional theory

Citation Formats


                    Liu, Da-Jiang, and Evans, James W. Sulfur-enhanced dynamics of coinage metal(111) surfaces: Step edges versus terraces as locations for metal-sulfur complex formation.  United States: N. p., 2022. 
Web.  doi:10.1116/6.0001408.

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                    Liu, Da-Jiang, & Evans, James W. Sulfur-enhanced dynamics of coinage metal(111) surfaces: Step edges versus terraces as locations for metal-sulfur complex formation.  United States.  https://doi.org/10.1116/6.0001408

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                    Liu, Da-Jiang, and Evans, James W. Wed .  
"Sulfur-enhanced dynamics of coinage metal(111) surfaces: Step edges versus terraces as locations for metal-sulfur complex formation".  United States.  https://doi.org/10.1116/6.0001408.  https://www.osti.gov/servlets/purl/1846441.

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@article{osti_1846441,

  title        = {Sulfur-enhanced dynamics of coinage metal(111) surfaces: Step edges versus terraces as locations for metal-sulfur complex formation},

  author       = {Liu, Da-Jiang and Evans, James W.},

  abstractNote = {The propensity of trace amounts of sulfur adsorbed on coinage metal(111) surfaces to dramatically enhance surface dynamics has been demonstrated by STM observations of accelerated 2D island decay for Cu and Ag. It is generally accepted that this enhancement is due to the formation of adsorbed metal-sulfur complexes, which facilitate surface mass transport of the metal. These complexes were originally proposed to form on terraces following the extraction of metal atoms from step edges and subsequent combination with sulfur on the terraces. However, even when thermodynamically feasible, this mechanism may not be kinetically viable for some complexes due to limited coupling of the complex concentration to the surface diffusion flux of metal atoms. Focusing on the case of Cu, we assess various scenarios where complexes are formed either on terraces or instead directly at step edges, the latter being a new paradigm. In this work, a new pathway is proposed for the formation on terraces. A rich variety of structures incorporating S at step edges exist, which could provide a viable source for complexes, at least from a thermodynamic perspective. However, it is necessary to also assess the activation barrier for complex formation and detachment from step edges. This is facilitated by the nudged-elastic-band analysis of the minimum energy path for this process utilizing machine-learning derived potentials based on density functional theory energetics for the metal-sulfur system.},

  doi          = {10.1116/6.0001408},

  journal      = {Journal of Vacuum Science and Technology A},

  number       = 2,

  volume       = 40,

  place        = {United States},

  year         = {Wed Feb 09 00:00:00 EST 2022},

  month        = {Wed Feb 09 00:00:00 EST 2022}

}

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Abstract

Citation Formats

Mechanisms of Nucleation and Growth of Nanoparticles in Solution journal, July 2014

Clustering on surfaces journal, December 1992

Fast scanning tunnelling microscopy as a tool to understand changes on metal surfaces: from nanostructures to single atoms journal, March 2005

Coarsening of Two-Dimensional Nanoclusters on Metal Surfaces journal, March 2009

Particle size distributions in heterogeneous catalysts: What do they tell us about the sintering mechanism? journal, January 2006

Growth and structure of supported metal catalyst particles journal, January 1995

Sintering of Pt Nanoparticles via Volatile PtO 2 : Simulation and Comparison with Experiments journal, September 2016

Adsorbate-enhanced transport of metals on metal surfaces: Oxygen and sulfur on coinage metals journal, November 2010

Adsorbate‐promoted mass flow on the gold (111) surface observed by scanning tunneling microscopy journal, July 1992

Testing realistic environments for metal film growth and aging: chemical insights into the effect of oxygen on Ag/Ag(100) journal, February 2001

Additive-enhanced coarsening and smoothening of metal films: Complex mass-flow dynamics underlying nanostructure evolution journal, May 2002

Enhanced Self-Diffusion on Cu(111) by Trace Amounts of S: Chemical-Reaction-Limited Kinetics journal, October 2004

Formation and Diffusion of S-Decorated Cu Clusters on Cu(111) journal, July 2000

Cu 2 S 3 complex on Cu(111) as a candidate for mass transport enhancement journal, January 2015

Accelerated coarsening of Ag adatom islands on Ag(111) due to trace amounts of S: Mass-transport mediated by Ag–S complexes journal, March 2009

Enhanced Nanostructure Dynamics on Au(111) with Adsorbed Sulfur due to Au−S Complex Formation journal, January 2021

Stability of M3S3 complexes on fcc M(111) surfaces: M = Au, Ag, Cu, and Ni journal, October 2018

Coinage Metal–Sulfur Complexes: Stability on Metal(111) Surfaces and in the Gas Phase journal, April 2019

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Reconstruction of steps on the Cu(111) surface induced by sulfur journal, May 2015

Search for the Structure of a Sulfur-Induced Reconstruction on Cu(111) journal, August 2014

Novel Self-Organized Structure of a Ag−S Complex on the Ag(111) Surface below Room Temperature journal, February 2008

The effect of chalcogens (O, S) on coarsening of nanoislands on metal surfaces journal, June 2009

Comment on “Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT” journal, November 2011

Communication: Structure, formation, and equilibration of ensembles of Ag-S complexes on an Ag surface journal, February 2013

Characteristics of sulfur atoms adsorbed on Ag(100), Ag(110), and Ag(111) as probed with scanning tunneling microscopy: experiment and theory journal, January 2019

Self-organization of S adatoms on Au(111): √3R30° rows at low coverage journal, July 2015

Structure of chalcogen overlayers on Au(111): Density functional theory and lattice-gas modeling journal, June 2020

Adsorption of sulfur on Ag(100) journal, March 2011

Destabilization of Ag nanoislands on Ag(100) by adsorbed sulfur journal, October 2011

Comparison of S-adsorption on (111) and (100) facets of Cu nanoclusters journal, October 2016

Reshaping, Intermixing, and Coarsening for Metallic Nanocrystals: Nonequilibrium Statistical Mechanical and Coarse-Grained Modeling journal, October 2018

Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: Density functional theory calculations journal, November 2018

Perspective: Machine learning potentials for atomistic simulations journal, November 2016

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics journal, July 2018

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111) journal, December 2011

Mechanisms of Nucleation and Growth of Nanoparticles in Solution
journal, July 2014

Clustering on surfaces
journal, December 1992

Fast scanning tunnelling microscopy as a tool to understand changes on metal surfaces: from nanostructures to single atoms
journal, March 2005

Coarsening of Two-Dimensional Nanoclusters on Metal Surfaces
journal, March 2009

Particle size distributions in heterogeneous catalysts: What do they tell us about the sintering mechanism?
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Growth and structure of supported metal catalyst particles
journal, January 1995

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journal, September 2016

Adsorbate-enhanced transport of metals on metal surfaces: Oxygen and sulfur on coinage metals
journal, November 2010

Adsorbate‐promoted mass flow on the gold (111) surface observed by scanning tunneling microscopy
journal, July 1992

Testing realistic environments for metal film growth and aging: chemical insights into the effect of oxygen on Ag/Ag(100)
journal, February 2001

Additive-enhanced coarsening and smoothening of metal films: Complex mass-flow dynamics underlying nanostructure evolution
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journal, October 2004

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journal, July 2000

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journal, January 2015

Accelerated coarsening of Ag adatom islands on Ag(111) due to trace amounts of S: Mass-transport mediated by Ag–S complexes
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Enhanced Nanostructure Dynamics on Au(111) with Adsorbed Sulfur due to Au−S Complex Formation
journal, January 2021

Stability of M3S3 complexes on fcc M(111) surfaces: M = Au, Ag, Cu, and Ni
journal, October 2018

Coinage Metal–Sulfur Complexes: Stability on Metal(111) Surfaces and in the Gas Phase
journal, April 2019

Oxygen and sulfur adsorption on vicinal surfaces of copper and silver: Preferred adsorption sites
journal, March 2018

Reconstruction of steps on the Cu(111) surface induced by sulfur
journal, May 2015

Search for the Structure of a Sulfur-Induced Reconstruction on Cu(111)
journal, August 2014

Novel Self-Organized Structure of a Ag−S Complex on the Ag(111) Surface below Room Temperature
journal, February 2008

The effect of chalcogens (O, S) on coarsening of nanoislands on metal surfaces
journal, June 2009

Comment on “Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT”
journal, November 2011

Communication: Structure, formation, and equilibration of ensembles of Ag-S complexes on an Ag surface
journal, February 2013

Characteristics of sulfur atoms adsorbed on Ag(100), Ag(110), and Ag(111) as probed with scanning tunneling microscopy: experiment and theory
journal, January 2019

Self-organization of S adatoms on Au(111): √3R30° rows at low coverage
journal, July 2015

Structure of chalcogen overlayers on Au(111): Density functional theory and lattice-gas modeling
journal, June 2020

Adsorption of sulfur on Ag(100)
journal, March 2011

Destabilization of Ag nanoislands on Ag(100) by adsorbed sulfur
journal, October 2011

Comparison of S-adsorption on (111) and (100) facets of Cu nanoclusters
journal, October 2016

Reshaping, Intermixing, and Coarsening for Metallic Nanocrystals: Nonequilibrium Statistical Mechanical and Coarse-Grained Modeling
journal, October 2018

Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: Density functional theory calculations
journal, November 2018

Perspective: Machine learning potentials for atomistic simulations
journal, November 2016

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
journal, July 2018

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111)
journal, December 2011