Abstract
Millerite (NiS) as the important source for nickel extraction has been investigated by density functional theory calculations to study the surface oxidation mechanism . Atomic oxygen adsorption and molecular oxygen adsorption on the (001) surface of millerite have been performed. For atomic oxygen adsorption, the results reveal that nickel hollow site is more favored with more negative adsorption energy compared to the nickel top site. Mulliken charge analysis indicates that there are more electrons transferred from the nickel atoms to the oxygen atom at the hollow site. For molecular oxygen adsorption on the (001) surface of millerite, the parallel adsorption site was found to be more favorable than vertical adsorption site with more negative adsorption energy . And the dissociative adsorption of O2 leads to more negative adsorption energy , indicating that the oxygen can easily undergo dissociation on millerite surface.
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Acknowledgements
This work was supported by Steel Joint Research Foundation of National Natural Science Foundation of China–China Baowu Iron and Steel Group Co. Ltd. (Grant No. U1860203), National Natural Science Foundation of China (Grant No. 51576164) and the CAS Interdisciplinary Innovation Team.
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Xiong, X., Lu, X., Li, G., Cheng, H., Xu, Q., Li, S. (2019). Ab Initio Study on the Oxidation Mechanism of Millerite. In: TMS 2019 148th Annual Meeting & Exhibition Supplemental Proceedings. The Minerals, Metals & Materials Series. Springer, Cham. https://doi.org/10.1007/978-3-030-05861-6_101
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DOI: https://doi.org/10.1007/978-3-030-05861-6_101
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