Density Functional Theory Study of the Adsorption of Nitrogen and Sulfur Atoms on Gold (111), (100), and (211) Surfaces

Abstract

Nitrogen and sulfur atom adsorption on flat and stepped gold surfaces are examined by density functional theory. With detailed investigation of adatom location on the (111), (100), and (211) gold surfaces, nitrogen and sulfur atom adsorption are compared with reference to previous work on the oxygen/gold system. Sulfur adsorbed most strongly, followed by oxygen and nitrogen. The results demonstrate the preference for 3-fold over 2-fold and single-fold adatom coordination as well as the role of low coordinated gold surface atoms in increasing the adsorption energy for nitrogen, sulfur, and oxygen atoms. Pseudopotential curves, calculated adsorption energy as a function of surface position, and nudged-elastic band calculations explored adatom diffusion along the surface. The results indicated limited diffusion on the (111) and (211) surfaces. On the other hand, while nitrogen and sulfur atoms remained localized on the (100) surface, oxygen atoms showed facile diffusion. These results provide a reference for the interaction of nitrogen, sulfur, and oxygen adatoms with gold nanoparticles that project faces similar to the surfaces studied here.

Sulfur dimers adsorbed on Au(111) as building blocks for sulfur octomers formation: A density functional study

“…At low and intermediate coverage (lower than 0.33 ML) it is well established by DFT calculations 16,[31][32][33] that sulfur atoms occupy threefold positions on the Au(111) surfaces. In these conditions, they stay on the surface as monoatomic species due to the considerable distance that separates two neighboring sulfur atoms (at least more than twice the sulfursulfur bond distance).…”

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

“…Previous studies normally report the preferred sulfur adsorption binding site, the binding (adsorption) energy, the sulfur-surface interatomic distances, and the diffusion energy of sulfur. The preferred adsorption site and the binding energy have been reported for sulfur on Ni(111), 3,9,17,28,30,31 Cu(111), 9,[13][14][15]17,25,26,31,35 Rh(111), 17 Pd(111), 4,15,22,26,35 Ag(111), 2,15,17,25,35 Ir(111), 34 Pt(111), 4,17,37 Au(111), 15,16,22,26 Ni(110), 9 Cu(110), 5,9,13 Au(110), 21 Ni(100), 9,12,30 Cu(100), 9,12,14 Ir(100), 29 Au(100), 7,16 Pd(211), 36 and Au(211). 16 Th...…”

“…Density Functional Theory (DFT) calculations have been performed to study the adsorption of sulfur on the low-index surfaces of multiple Face Center Cubic (FCC) metals. [3][4][5]7,9,10,[12][13][14][15][16][17]21,22,25,26,[28][29][30][33][34][35][36][37] We surveyed the DFT calculations of sulfur on FCC metal surfaces reported since the year 2000; see Ref. 39 for an account of earlier calculations.…”

“…DFT calculations are typically performed with (2 × 2) to (10 × 10) slab surface models consisting of three to six atomic layers. Most of the calculations were performed with either the Perdew-Wang (PW91), 2-4,7,13,15,21,22,25,26,29,31,33-37 a) Electronic mail: juan.santana6@upr.edu Perdew-Burke-Ernzerhof (PBE), 5,9,10,12,14,16,17,28,30 or Revised PBE (RPBE) 2,12,34 functional. Previous studies normally report the preferred sulfur adsorption binding site, the binding (adsorption) energy, the sulfur-surface interatomic distances, and the diffusion energy of sulfur.…”

The gold/ampicillin interface at the atomic scale

“…Ampicillin was the first of a number of so-called broad spectrum penicillins and is equivalent to amoxicillin in terms of spectrum and level of activity. DFT studies have evaluated the ability of the free S, O and N atoms to bind to gold surfaces and have concluded that the adsorption energies follow the order S > O > N. 58 From an experimental point of view, no anchorage point has been clearly identified in the literature. 8 The modelling of these nanoconjugates, i.e.…”