油酸钠在锡石(211)表面吸附的量子化学研究

doi:10.12068/j.issn.1005-3026.2018.05.016

东北大学学报:自然科学版 ›› 2018, Vol. 39 ›› Issue (5): 684-688.DOI: 10.12068/j.issn.1005-3026.2018.05.016

油酸钠在锡石(211)表面吸附的量子化学研究

宫贵臣，韩跃新，刘杰，朱一民

(东北大学资源与土木工程学院，辽宁沈阳110819)

收稿日期:2017-03-06 修回日期:2017-03-06 出版日期:2018-05-15 发布日期:2018-05-25
通讯作者: 宫贵臣
作者简介:宫贵臣(1990-)，男，河北邯郸人，东北大学博士研究生; 韩跃新(1961-)，男，内蒙古赤峰人，东北大学教授，博士生导师; 朱一民(1964-)，女，辽宁沈阳人，东北大学教授，博士生导师.
基金资助:
国家自然科学基金资助项目(51674066); 国家自然科学基金青年基金资助项目(51204035).

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

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

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
About author:-
Supported by:
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摘要/Abstract

摘要： 通过密度泛函理论计算研究了油酸钠在锡石(211)表面上的吸附机理.通过模拟XRD图谱与实测XRD图谱验证了建立的锡石晶胞结构的合理性.收敛性测试结果表明，当锡石(211)表面结构厚度超过5.437×10^-10m，真空层深度大于10×10^-10m时，表面结构趋于稳定.吸附能计算显示H₂O和OH^-可以自发地吸附在(211)表面上，然而OL^-在(211)表面上的吸附能最低，可以取代被吸附的H₂O和OH^-.Mulliken电荷布局计算和差分电子密度分析表明，反应过程中油酸羧基中的两个O原子与锡石表面裸露的Sn原子之间通过化学键形成化学吸附，其中单键O与Sn原子形成的化学键键强更大.

关键词: 油酸钠, 锡石(211)表面, 吸附能, Mulliken电荷布居, 差分电子密度

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

中图分类号:

TD923

宫贵臣，韩跃新，刘杰，朱一民. 油酸钠在锡石(211)表面吸附的量子化学研究[J]. 东北大学学报:自然科学版, 2018, 39(5): 684-688.

GONG Gui-chen， HAN Yue-xin， LIU Jie， ZHU Yi-min. Quantum Chemical Study of the Adsorption of NaOL on Cassiterite(211) Surface[J]. Journal of Northeastern University Natural Science, 2018, 39(5): 684-688.

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油酸钠在锡石(211)表面吸附的量子化学研究

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

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