ArticleThe Journal of chemical physics2018
Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: Density functional theory calculations.
Article in The Journal of chemical physics, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey of 4000 Materials.Journal of chemical theory and computation · 2026Article
- Observing and Suppressing Metallization in MoSACS applied materials & interfaces · 2025Article
- Selenium Adsorption on the (111), (100), (110) and (211) surfaces of Face-Centered-Cubic Metals: Density Functional Calculations of the Potential Energy Surfaces.ChemistrySelect · 2024Article
- Measurement of Surface Diffusion at the Electrochemical Interface by In Situ Linear Optical Diffraction.ACS measurement science au · 2023Article
- Charge-Order on the Triangular Lattice: A Mean-Field Study for the LatticeNanomaterials (Basel, Switzerland) · 2021Article
- Controlling the Surface Functionalization of Ultrasmall Gold Nanoparticles by Sequence-Defined Macromolecules.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- Surface specificity and mechanistic pathway of de-fluorination of CNanoscale advances · 2020Article
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2 authors.
Funding
Abstract
We have studied the adsorption and diffusion of sulfur at the low-coverage regime of 0.25 ML on the (111), (100), (110), and (211) surfaces of Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au using density functional theory calculations. Sulfur adsorbed preferentially on three-fold or four-fold high-coordination sites over most of the studied surfaces. On the Ir(110), Pt(110), and Au(110) surfaces, sulfur is more stable on the two-fold sites. Calculations of the minimum energy diffusion pathway show that the energy barrier for the surface diffusion of sulfur depends on the orientation and nature of the metal surfaces. On the (100), sulfur shows the highest diffusion energy, ranging from 0.47 eV in Au(100) to 1.22 eV in Pd(100). In the (110) surface, the diffusion of sulfur is along the channel for Ni, Cu, Rh, Pd, and Ag, and across the channel for Ir, Pt, and Au. In the case of the (211) surfaces, the diffusion is preferentially along the terrace or step-edge sites. Our work provides data for the adsorption of sulfur on many surfaces not previously reported. The present work is a reference point for future computational studies of sulfur and sulfur-containing molecules absorbed on face center cubic metal surfaces.
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