Article history: X-ray photoelectron spectroscopic (XPS) studies revealed that the iron site on the chalcopyrite (CuFeS ) Received 16 May 2017 surface was preferably oxidized to the Cu site when exposed to an oxidizing environment. Extensive den- Received in revised form 27 July 2017 sity functional theory calculations were performed to investigate the surface structure of chalcopyrite Accepted 6 August 2017 and its reaction with both molecular oxygen (O ) and water. The adsorption and dissociation of a single Available online 8 August 2017 O molecule, a single H O molecule, as well as both molecules at the Fe and Cu sites on the CuFeS (001) 2 2 2 surface were studied. Consistent with our experimental observation, the Fe site was found to be preferred Keywords: for the adsorption and dissociation of O due to its lower energy barrier and greater exothermicity. The Oxidation mechanism dissociation of H O on the CuFeS (001) surface by itself was found to be unfavorable both thermody- 2 2 Density functional theory namically and kinetically. However, the surface formed upon O dissociation was predicted to be much Thermodynamics more reactive with H O, which was attributed to favorable hydrogen transfer to the O
Applied Surface Science – Elsevier
Published: Jan 1, 2018
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