The Mechanism of Skutterudite Acid Leaching: A DFT Study of H⁺ Effect on CoO (010) Surface

Abstract:

A DFT study of H⁺ effect on CoO(0 1 0) surface was carried out. What could be seen from the inter atomic distance and the density of states (DOS) was: Co-O bonds were broken strongly and H-O bonds formed strongly when one H⁺ was adsorbed on the O atom, and Co-O bonds were not broken and H-O bond not formed strongly when two H⁺ were adsorbed on the O atom, so the Skutterudite acid leaching process cannot be described as two H⁺ were adsorbed on the O atom and formed the H₂O molecules to enter the solution. But that can be described as one H⁺ was adsorbed on the O atom and formed the OH^- to enter the solution, the OH^- was combined with the H⁺ in the solution to form the H₂O molecule.

• Periodical: Solid State Phenomena (Volume 262)
• Pages: 408-412
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.262.408
• Online since: August 2017
• Authors: Jia Ning Xu, Hong Ying Yang*, Lin Lin Tong, Zhe Nan Jin, Yan Song
• Keywords: Acid Leaching, DFT Study, Reaction Methods, Skutterudite

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