Density functional theory hydrogen adsorption

Key words Density Functional Theory (DFT), adsorption energies, silica nanotube, Nb-Mo alloys, hydrogen adsorption, solubilization. 

Watson GW, Wells RPK, Willock DJ, Hutchings GJ. 2001. A comparison of the adsorption and diffusion of hydrogen on the 111 surfaces of Ni, Pd, and Pt from density functional theory calculations. J Phys Chem B 105 4889-4894. 

Galea NM, Kadantsev ES, and Ziegler T. Studying reduction in solid oxide fuel cell activity with density functional theory-effects of hydrogen sulfide adsorption on nickel anode surface. JPhys Chem C 2007 111 14457-14468. 

Adsorption of cyanide anions can be affected by adsorption of cations. In the solutions containing nonspecifically adsorbed anions, the nature of alkali metal cations was found to influence the measured value of the electrode capacitance at potentials more negative than —0.6 V (versus standard hydrogen electrode (SHE)). At < —l.OV adsorption of CN ions was enhanced in the presence of Li+ and Na+ cations, and inhibited in the presence of Cs+ ions [81]. A combined SERS and density-functional theory has been applied to study cyanide adsorption at Au electrode [82]. The authors have arrived at the conclusion that the polarity of Au—CN bonds falls between that of Au—Cl and Au—Br surface bonds. The binding strength for three different gold surfaces decreased in the order ... 

S.S. Han, H.M. Lee, Adsorption properties of hydrogen on (10, 0) single-walled carbon nanotube through density functional theory. Carbon 42, 2169 (2004)... 

In this chapter, we attempt to address these fundamental questions by performing extensive molecular dynamics simulations. In previous publications,15,16 we have demonstrated using ab initio molecular dynamics based on local density functional theory that H2 adsorption energies in a lattice of (9,9) armchair SWNT at a variety of temperatures with 0.4 wt. % hydrogen loading are significantly higher than in... 

Zhang X, Cao D, Chen J (2003) Hydrogen adsorption storage on single-walled carbon nanotube arrays by a combination of classical potential and density functional theory. J. Phys. Chem. B 107 4942-4950, and papers cited... 

This range of possible adsorption modes for acetone prompted us to study the alternative adsorption possibilities for formaldehyde, as an example where the eno/ form is not possible, and acetone on Pt and Pd surfaces using periodic density functional theory. A previous theoretical study in this area has been published by Dumesic e al. however they have concentrated on the reaction pathway for hydrogenation of acetone over Pt(lll) assuming the r (0)-acetone is the only adsorbed state present. In this contribution we compare adsorption of acetone in the enol and keto isomers on both Pt(l 11) and Pd(l 11). 

Although lower-level calculations produced varying results, recent advanced ab initio and density functional theory (DFT)-based studies provide more reliable data. All the theoretical investigations noted above were, however, focused on chemisorption on the basal (0001) plane of graphite, and the results can be summarized as follows. Hydrogen atoms prefer adsorption sites directly above carbon atoms of graphite, and a stable phase is available based on the more advanced ab initio or DET methods. The dissociative chemisorption of molecular hydrogen... 

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