Why is formate synthesis insensitive to copper surface structures?

Article Abstract:

Experiments reveal that formate synthesis from carbon dioxide and hydrogen is structure insensitive to copper catalyst surfaces, while the reverse formate decomposition reaction is structure sensitive. The purpose of the study that uses ab initio density functional theory (DFT) calculations clarifies the reason for the structure insensitivity of the formate synthesis as well as to clarify the possibility of proposed mechanism of the direct reaction of CO2 with surface hydrogen.

Science & research, Industrial Gas Manufacturing, Primary copper, Industrial gases, Hydrogen, Carbon Dioxide, Secondary nonferrous metals, Research, Copper, Chemical synthesis, Copper (Metal), Structure

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Kinetic mechanism of methanol decomposition in Ni(111) surface: A theoretical study

Article Abstract:

The decomposition of methanol on the Ni(111) surface is studied with the psedopotential method of density functional theory generalized gradient approximation and with the repeated slab models. The adsorption energies of possible species and the activation energy barriers of the possible elementary reactions involved are obtained.

Methanol, Analysis, Adsorption, Density functionals, Density functional theory

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First-principle theoretical study and scanning tunneling microscopic observation of dehydration process of formic acid on a TiO2(110) surface

Article Abstract:

The dehydration process of formic acid on TiO2(110) surfaces studied using first-principles theoretical calculations is presented. The study concluded that simple decomposition processes of formates on the stoichiometric TiO2(110) surface are energetically unfavorable.

Industrial organic chemicals, not elsewhere classified, Formic Acid, Usage, Titanium dioxide, Scanning tunneling microscopy

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