Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: Density functional theory calculations
Published 2018 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: Density functional theory calculations
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 20, Pages 204701
Publisher
AIP Publishing
Online
2018-11-28
DOI
10.1063/1.5063464
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Density functional theory study for the enhanced sulfur tolerance of Ni catalysts by surface alloying
- (2018) Bohyun Hwang et al. APPLIED SURFACE SCIENCE
- Effects of Cr-doping on the adsorption and dissociation of S, SO, and SO2 on Ni(111) surfaces
- (2017) Nishith K. Das et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum Monte Carlo Calculations on a Benchmark Molecule–Metal Surface Reaction: H2 + Cu(111)
- (2017) Katharina Doblhoff-Dier et al. Journal of Chemical Theory and Computation
- Understanding Heterogeneous Electrocatalysis of Lithium Polysulfide Redox on Pt and WS2 Surfaces
- (2017) Naresh Kumar Thangavel et al. Journal of Physical Chemistry C
- The atomic simulation environment—a Python library for working with atoms
- (2017) Ask Hjorth Larsen et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
- (2017) Mario Motta et al. Physical Review X
- Step-Edge Directed Metal Oxidation
- (2016) Qing Zhu et al. Journal of Physical Chemistry Letters
- Adsorption and reaction of H2S on Cu(110) studied using scanning tunneling microscopy
- (2016) Akitoshi Shiotari et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Discovering correlated fermions using quantum Monte Carlo
- (2016) Lucas K Wagner et al. REPORTS ON PROGRESS IN PHYSICS
- Surface energies of elemental crystals
- (2016) Richard Tran et al. Scientific Data
- Effects of Nickel Particle Size and Graphene Support on the Electrochemical Performance of Lithium/Dissolved Polysulfide Batteries
- (2015) Negar Mosavati et al. ELECTROCHIMICA ACTA
- Electrocatalytic Polysulfide Traps for Controlling Redox Shuttle Process of Li–S Batteries
- (2015) Hesham Al Salem et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Universality in surface mixing rule of adsorption strength for small adsorbates on binary transition metal alloys
- (2015) Jeonghyun Ko et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
- (2015) Jess Wellendorff et al. SURFACE SCIENCE
- Electrocatalysis of Lithium Polysulfides: Current Collectors as Electrodes in Li/S Battery Configuration
- (2015) Ganguli Babu et al. Scientific Reports
- Insight into the adsorption and decomposition mechanism of H2S on clean and S-covered Au (100) surface: A theoretical study
- (2014) Zhao Jiang et al. APPLIED SURFACE SCIENCE
- Effect of Pd and Pt metal on sulfur adsorption on Co(0001) by surface alloying
- (2014) S. H. Ma et al. EUROPEAN PHYSICAL JOURNAL B
- Effect of Cu alloying on S poisoning of Ni surface viaab initiothermodynamics calculations
- (2014) Ji-Su Kim et al. PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
- H2S splitting on Cu(110): Insight from combined periodic density functional theory calculations and microkinetic simulation
- (2013) Qian-Lin Tang INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- First-principles calculations on sulfur interacting with ternary Pd–Ag-transition metal alloy membrane alloys
- (2013) O.M. Løvvik et al. JOURNAL OF MEMBRANE SCIENCE
- Adsorbate-induced surface stress, surface strain and surface reconstruction: S on Cu(100) and Ni(100)
- (2013) M.K. Bradley et al. SURFACE SCIENCE
- Density functional theory study of sulfur tolerance of copper: New copper–sulfur phase diagram
- (2012) Oleksandr I. Malyi et al. CHEMICAL PHYSICS LETTERS
- Towards an exact description of electronic wavefunctions in real solids
- (2012) George H. Booth et al. NATURE
- Hydrogen adsorption on and spillover from Au- and Cu-supported Pt3 and Pd3 clusters: a density functional study
- (2012) Juan A. Santana et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
- (2012) Jess Wellendorff et al. PHYSICAL REVIEW B
- Electronic origins for sulfur interactions with palladium alloys for hydrogen-selective membranes
- (2011) Susanne M. Opalka et al. JOURNAL OF MEMBRANE SCIENCE
- Density Functional Theory Study of the Adsorption of Nitrogen and Sulfur Atoms on Gold (111), (100), and (211) Surfaces
- (2011) April D. Daigle et al. Journal of Physical Chemistry C
- Comment on “Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT”
- (2011) Mingmin Shen et al. Journal of Physical Chemistry C
- Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT
- (2011) L. Alvarez Soria et al. Journal of Physical Chemistry C
- Computational Studies of Experimentally Observed Structures of Sulfur on Metal Surfaces
- (2011) Dominic R. Alfonso Journal of Physical Chemistry C
- Accurate surface and adsorption energies from many-body perturbation theory
- (2010) L. Schimka et al. NATURE MATERIALS
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- Sulphur adsorption on Au{110}: DFT and LEED study
- (2010) M. Lahti et al. SURFACE SCIENCE
- Coverage effects on the adsorption of sulfur on Co(0001): A DFT study
- (2010) S.H. Ma et al. SURFACE SCIENCE
- A DFT study on the removal of adsorbed sulfur from a nickel(111) surface: Reducing anode poisoning
- (2009) Natasha M. Galea et al. JOURNAL OF CATALYSIS
- Comparison of S Poisoning Effects on CO Adsorption on Pd, Au, and Bimetallic PdAu (111) Surfaces
- (2009) Li-Yong Gan et al. Journal of Physical Chemistry C
- Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations
- (2008) M. Pozzo et al. PHYSICAL REVIEW B
- A systematic density functional study of ordered sulfur overlayers on Cu(111) and Ag(111): Influence of the adsorbate coverage
- (2008) Marcos May et al. SURFACE SCIENCE
- Surface regeneration of sulfur-poisoned Ni surfaces under SOFC operation conditions predicted by first-principles-based thermodynamic calculations
- (2007) Jeng-Han Wang et al. JOURNAL OF POWER SOURCES
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search