Abstract
We demonstrate the opportunities of first-principles density functional theory (DFT) calculations for the development of new metallurgical refining processes. As such, a methodology based on DFT calculations is developed to discover new pyrometallurgical refining processes that use the addition of a third element to remove an impurity from a molten host material. As a case study, this methodology is applied to the refining of lead. The proposed method predicts the existing refining routes as well as alternative processes. The most interesting candidate for the removal of arsenic from lead is experimentally verified, which confirms the suitability of the remover element. The method is therefore considered as a useful approach to speed up the discovery of new pyrometallurgical refining processes, as it provides an ordered set of interesting candidate remover elements.
Similar content being viewed by others
References
W.R. Stahel, Nature, 531, 435 (2016).
H.-Y. Kang and J.M. Schoenung, Resour. Conserv. Recycl., 45, 368 (2005).
F. Cucchiella, I. DAdamo, S.L. Koh, and P. Rosa, Renew. Sustain. Energy Rev., 51, 263 (2015).
J. Cui and L. Zhang, J. Hazard. Mater., 158, 228 (2008).
B.K. Reck and T.E. Graedel, Science, 337, 690 (2012).
K. Binnemans, P.T. Jones, B. Blanpain, T.V. Gerven, Y. Yang, A. Walton, and M. Buchert, J. Clean. Prod., 51, 1 (2013).
P. Hohenberg and W. Kohn, Phys. Rev., 136(3B), 864 (1964).
W. Kohn and L. Sham, Phys. Rev. A, 140(4A), 1133 (1965).
M. Popov, V. Razumovskiy, A. Reyes-Huamantinco, L. Romaner, and J. Spitaler, Berg Hüttenmänn. Montsheft., 59(9), 367 (2014).
D. Morgan, G. Ceder, and S. Curtarolo, Meas. Sci. Technol., 16(1), 296 (2005).
S.P. Ong, W.D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V.L. Chevrier, K.A. Persson, and G. Ceder, Comput. Mater. Sci., 68, 314 (2013).
J.E. Saal, S. Kirklin, M. Aykol, B. Meredig, and C. Wolverton, JOM, 65, 1501 (2013).
A. Jain, S.-A. Seyed-Reihani, C.C. Fischer, D.J. Couling, G. Ceder, and W.H. Green, Chem. Eng. Sci., 65, 3025 (2010).
S. Guruswamy, Engineering Properties and Applications of Lead Alloys (Boca Raton: CRC, 1999), pp. 17–18.
B. Friedrich, A. Arnold, and F. Toubartz, in Proceedings of EMC (2001), p. 295.
A. Davidson, J. Ryman, C. Sutherland, E. Milner, R. Kerby, H. Teindl, A. Melin, and H. Bolt, Ullmanns Encyclopedia of Industrial Chemistry—Lead (Weinheim: Wiley, 2014), p. 29.
W. Kroll, J. Frankl. Inst., 260, 169 (1955).
F.K. Ojebuoboh, JOM, 44, 46 (1992).
F. Makuei and G. Senanayake, Miner. Eng., 115, 79 (2018).
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 78, 1396 (1997).
G. Kresse and J. Furthmüller, Phys. Rev. B, 54, 11169 (1996).
G. Kresse and J. Furthmüller, Comput. Mater. Sci., 6, 15 (1996).
J. Hafner, J. Comput. Chem., 29, 2044 (2008).
K. Meissner, Metall. Erz., 18(7), 146 (1921).
Acknowledgements
Computational resources have been provided by the supercomputing facilities of the Université catholique de Louvain (CISM/UCL) and the Consortium des Equipements de Calcul Intensif en Fédération Wallonie Bruxelles (CECI) funded by the Fonds de la Recherche Scientifique de Belgique (FRS-FNRS). Funding via the Agency for Innovation and Entrepreneurship (VLAIO) project HBC.2016.0733 of the Flemish region with Campine is acknowledged.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
Conflict of interest
On behalf of all authors, the corresponding author states that there is no conflict of interest.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
van Setten, M.J., Malfliet, A., Hautier, G. et al. A First-Principles Tool to Discover New Pyrometallurgical Refining Options. JOM 73, 2900–2910 (2021). https://doi.org/10.1007/s11837-021-04807-7
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11837-021-04807-7