Hydrogen adsorption on nickel (100) single-crystal face. A Monte Carlo study of the equilibrium and kinetics

Article Abstract:

A model of the dissociative adsorption of hydrogen on nickel single-crystal face is proposed. While analyzing the kinetic adsorption isotherms, it is stated that the rate-limiting step during the dissociative adsorption of H2 is the disintegration of the activated complex and the subsequent adsorption of hydrogen atoms.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Industrial Gas Manufacturing, Industrial gases, Hydrogen, Primary Nickel, Refined Nickel, Nickel, Monte Carlo method, Monte Carlo methods, Nickel (Metal)

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Adsorption of gases on strongly heterogeneous surfaces. The integral equation approach and simulations

Article Abstract:

The integral equation (IE) method provides a good quantitative description of the binary adsorption on strongly heterogeneous surfaces. The influence of correlations between the distribution functions associated with different components on the corresponding adsorption isotherms and phase diagrams are discussed.

Gases, Integral equations

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Theoretical study of the mechanisms of acid-catalyzed amide hydrolysis in aqueous solution

Article Abstract:

Amide hydrolysis is a process of great biochemical importance in both theory and experiment. Car-Parrinello molecular dynamics (CPMD) simulations of the acid-catalyzed amide hydrolysis in aqueous solution are presented.

Enzymes, Molecular dynamics, Amides, Hydrolases

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