First Principles Study on Electronic Structure and Lead Activation Mechanism on Cassiterite Surface

LIU Chongjun; ZHU Yangge; WU Guiye; LIU Longli; LIU huinan; Phuti E. Ngoepe

doi:10.13779/j.cnki.issn1001-0076.2018.03.003

2018 Vol. 38, No. 3

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LIU Chongjun, ZHU Yangge, WU Guiye, LIU Longli, LIU huinan, Phuti E. Ngoepe. First Principles Study on Electronic Structure and Lead Activation Mechanism on Cassiterite Surface[J]. Conservation and Utilization of Mineral Resources, 2018, (3): 17-21. doi: 10.13779/j.cnki.issn1001-0076.2018.03.003

Citation:

LIU Chongjun, ZHU Yangge, WU Guiye, LIU Longli, LIU huinan, Phuti E. Ngoepe. First Principles Study on Electronic Structure and Lead Activation Mechanism on Cassiterite Surface[J]. Conservation and Utilization of Mineral Resources, 2018, (3): 17-21. doi: 10.13779/j.cnki.issn1001-0076.2018.03.003

First Principles Study on Electronic Structure and Lead Activation Mechanism on Cassiterite Surface

1.
BGRIMM Technology Group, Beijing 100070, China
2.
Materials Modelling Centre, University of Limpopo, Limpopo 0727, Limpopo Province, South Africa

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Corresponding author: ZHU Yangge, zhuyangge@bgrimm.com

Received Date: 12 May 2018

Publish Date: 25 June 2018

Abstract

Abstract

The influence of the crystal structure of cassiterite surface and the activation of lead ion on the adsorption process of benzohydroxamic acid and salicylic oxime on cassiterite surface was studied by density functional theory. The electronic structure of cassiterite (100) after lead adsorption is analyzed by using the density of States and frontier orbital theory. The results show that the adsorption of lead ions on cassiterite (100) will reduce the reactivity of the surface oxygen atoms and increase the reaction sites on the surface. According to the frontier orbital theory, the interaction energy of Benzohydroxamic acid and salicylic hydroxamic acid and cassiterite (100) surface is compared from the energy point of view, and the essence of hydroxamic acid can be used in the flotation of cassiterite.
- cassiterite /
- lead activation /
- density functional theory /
- benzyl hydroxamic acid /
- salicylic hydroxamic acid

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References

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