Theory Study of AlCl Disproportionation Reaction Mechanism on Al (110) Surface

Abstract

The surface disproportionation reaction mechanism of aluminum subchloride on aluminum (110) surfaces has been investigated using the plane-wave density functional theory (DFT). Three possible reaction mechanisms of AlCl disproportionation reaction on aluminum (110) surfaces have been taken into account; the reactants and products structures have been optimized, transition states have been confirmed, and activation energy has been calculated. The adsorption energy of reactants and the desorption energy of products also have been calculated. All of these calculations have been employed to confirm the reaction mechanism and the ratedetermining step of AlCl disproportionation reaction on aluminum (110) surfaces.

C2H2 Selective Hydrogenation to C2H4: Engineering the Surface Structure of Pd-Based Alloy Catalysts to Adjust the Catalytic Performance

“…A smearing width is 0.005 Ha. The transition states of C 2 H 2 selective hydrogenation were obtained by the complete linear synchronous transit/quadratic synchronous transit (LST/QST) technique. , TS confirmation and frequency analysis were further carried out to verify the accuracy of the transition state.…”

Experimental and computational approaches to study the chlorination mechanism of pentlandite with ammonium chloride

“…Density functional theory (DFT) calculations were applied to elucidate the reaction mechanism between gases and solid surfaces at atomic scale. 26,27 Pentlandite being the primary source for nickel extraction, some computational studies have attempted to elucidate the electronic structure of pentlandite. Mkhonto et al modeled the interaction of O 2 with the (110) surface of pentlandite (Fe 5 Ni 4 S 8 ).…”

Extraction of Al from Coarse Al–Si Alloy by The Selective Liquation Method

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