Journal of Northeastern University Natural Science ›› 2018, Vol. 39 ›› Issue (5): 684-688.DOI: 10.12068/j.issn.1005-3026.2018.05.016

• Resources & Civil Engineering • Previous Articles     Next Articles

Quantum Chemical Study of the Adsorption of NaOL on Cassiterite(211) Surface

GONG Gui-chen, HAN Yue-xin, LIU Jie, ZHU Yi-min   

  1. School of Resources & Civil Engineering, Northeastern University, Shenyang 110819, China.
  • Received:2017-03-06 Revised:2017-03-06 Online:2018-05-15 Published:2018-05-25
  • Contact: HAN Yue-xin
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Abstract: The adsorption of NaOL on cassiterite (211) surface was studied by first-principles calculations based on density functional theory. The rationality of the simulated cassiterite bulk cell was confirmed by comparing the numerical and experimental XRD patterns. Stypticity test results show that cassiterite (211) surface is stable when the slab thickness exceeds 5.437×10-10m and the vacuum depth surpasses 10×10-10m. Adsorption energy calculation results suggest that H2O and OH- can adsorb on the (211) surface spontaneously, but the affinity of OL- with cassiterite (211) surface is the strongest, implying it can replace the adsorbed H2O and OH- species on (211) surface. Mulliken charge calculations and differential electron density analyses demonstrate the two O atoms in oleate carboxyl are bonded with two exposed Sn atoms on the surface during the interaction, resulting in chemisorption with the stronger bond formed by the single bond O and Sn atom.

Key words: NaOL, cassiterite(211) surface, adsorption energy, Mulliken populations, differential electron density

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