Contemporary quantum chemical modelling of electrified interfaces

Adsorption of the fluoride ion on the surface of various faces of a single crystal of silver: a quantum-chemical study

“…3) and depends, generally speaking, on the degree of hydrophilicity of different faces of silver. Earlier, the following series of hydrophilicity was predicted in [24] on the basis of quantum-chemical calculations: Ag(100) < Ag(110) < Ag(111). Consequently, given a hydrophilic character of the "densest" face of silver, we deem it possible to assume that the specific adsorption of the fluoride ion at the surface of the Ag(111) face will be less preferable, which also is in agreement with the conclusions drawn in [15].…”

“…OF CALCULATIONS The comparative investigation of the fluoride ion adsorption on various faces of a single crystal of silver is performed in this work in the framework of a cluster model of the electrode surface [24] with the application of the density functional method. We used "hybrid" nonlocal functional B3LYP with a gradient correlation (see list of references in [25]).…”

Inhibiting properties and adsorption of some thioamides on mild steel in sulphuric acid solutions

“…The inhibition of corrosion by organic compounds is usually related to their adsorption on the metal surface [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18]. The adsorption process depends on different factors such as the nature and the charge of the metal surface, the temperature and pH of the corrosion media and the molecular structure of the organic compounds (type of functional groups, steric factor and the electron density distribution).…”

“…For numerous series of organic compounds molecular orbital calculations have been used to correlate structural and electronic parameters of the inhibitor molecules with their adsorption behaviour and therefore with the inhibition efficiency [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29].…”

Ab Initio Atomistic Thermodynamics for Fuel Cell Catalysis

“…Regarding theoretical studies, different attempts have been made to model and understand the structure and properties of systems under electrochemical conditions. An overview can be found in the reviews of Schmickler [1996aSchmickler [ , 1999, Koper et al [2003], Koper [2004] and the papers of Nazmutdinov and Shapnik [1996], Halley et al [2000], Vassilev et al [2001], Haftel and Rosen [2003], Feng et al [2005], Kitchin et al [2004], Gunnarsson et al [2004], Taylor et al [2006], and Jacob [2007a, b] and references therein. In these different works, mainly experimental input, semi-empirical approaches, or rather simplified models, have been used.…”