First-Principles Periodic Density Functional Study of the Hydrogenation of Maleic Anhydride to Succinic Anhydride over palladium (III)

Article Abstract:

Gradient-corrected periodic density functional (DFT) calculations are made to study the hydrogenation of maleic anhydride to succinic anhydride via a Horiuti-Polanyi like mechanism on the well-defined Pd (III) surface. The hydrogenation of maleic anhydride to the maleic anhydride surface intermediate is seen to have the highest intrinsic barrier (+95 kj/mol) on Pd (III).

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Palladium, Density functionals, Density functional theory, Anhydrides

---

Theoretical density functional analysis of maleic anhydride chemisorption on Pd(111), Re(0001), and bimetallic PdML/Re(0001) and PdML/Mo(110) pseudomorphic overlayers

Article Abstract:

The modes and energetics of adsorption of maleic anhydride on idealized Pd and Re surfaces have been analyzed. It appears that strong Pd-Re and Pd-Mo interactions in the bimetallic surfaces move the d band centre for the surface Pd layer away from the Fermi level.

Adsorption, Laminated metals, Maleic anhydride

---

A periodic density functional theory analysis of the effect of water molecules on deprotonation of acetic acid over Pd(111)

Article Abstract:

The effect of water on the dissociation of acetic acid to the acetate anion and its corresponding proton on the Pd(111) surface is investigated. It is found that the acetate anion is thermodynamically more stable when completely solvated by water molecules.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Acetic Acid, Protons

Similar abstracts:

• Abstracts: Density functional study of ethylene hydrogenation on Pt(111) surface. Density functional theory calculations on the interaction of ethene with the {111} surface of platinum
• Abstracts: Density functional study of the mechanism of the Beckmann rearrangement catalyzed by H-ZSM-5: A cluster and embedded cluster study
• Abstracts: Barriers to forced transitions in polysaccharides. Free energy surfaces for the alpha(1 -> 4)-glycosidic linkage: Implications for polysaccharide solution structure and dynamics
• Abstracts: Photochemical generation of polymeric Alkyl-C(sub 60) radicals: ESR detection and identification. Kinetic probes of the Mechanism of polyoxometalate-Mediated Photocatalytic Oxidation of Chlorinated Organics

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.