锂辉石表面环烷酸吸附行为的量子化学
发布时间：2019-07-01 09:56
【摘要】：采用量子化学计算、红外光谱分析研究了环烷酸在锂辉石表面的吸附行为。通过计算表面能选取锂辉石(110)面为最佳解理面,并构建了无虚频的稳定环烷酸分子模型,运用分子动力学模拟得到环烷酸与锂辉石(110)面的最佳吸附构型。对最优吸附构型进行了量子化学计算,研究了其结构、电荷分布、差分电荷密度以及态密度等。结果表明:锂辉石(110)面吸附环烷酸分子后表面原子都向锂辉石内部弛豫,环烷酸吸附后的构型发生明显的变化,其羰基氧原子负电性得到增强,非羰基原子的负电性得到削弱,环烷酸与锂辉石的作用是通过羰基氧原子实现的。环烷酸与锂辉石吸附后,锂辉石(110)面的电子云重新分配,氧原子的电荷云密度增强并向周围区域发散开来,环烷酸整体态密度峰左移且费米能级附近的态密度峰由价带变为导带,体系趋向于稳定存在。红外光谱分析进一步表明:环烷酸在锂辉石表面吸附是物理吸附作用。
[Abstract]:The adsorption behavior of cycloalkanoic acid on spodumene surface was studied by quantum chemical calculation and infrared spectroscopy. The surface energy of spodumene (110) surface was selected as the best understanding surface, and a stable cycloalkanoic acid molecular model without virtual frequency was constructed. The optimal adsorption configuration of cycloalkanoic acid and spodumene (110) surface was obtained by molecular dynamics simulation. The optimal adsorption configuration was calculated by quantum chemistry, and its structure, charge distribution, differential charge density and density of states were studied. The results show that the surface atoms of spodumene (110) surface relaxes to spodumene after adsorption, the configuration of cycloalkanoic acid adsorption changes obviously, the negative electricity of carbonyl oxygen atom is enhanced, the negative electricity of non-carbonyl atom is weakened, and the interaction between cycloalkanoic acid and spodumene is realized by carbonyl oxygen atom. After the adsorption of cycloalkanoic acid and spodumene, the electron clouds on spodumene (110) surface are redistributed, the charge cloud density of oxygen atoms increases and diverges to the surrounding region, the overall state density peak of cycloalkanoic acid shifts to the left and the state density peak near Fermi energy level changes from valence band to conduction band, and the system tends to exist stably. Infrared spectrum analysis further shows that the adsorption of cycloalkanoic acid on spodumene surface is physical adsorption.
【作者单位】： 江西理工大学资源与环境工程学院;中南大学资源加工与生物工程学院;
【基金】：国家自然科学基金资助项目(51104070) 江西省研究生创新专项资金项目(YC2013-S183)~~
【分类号】：O647.3;TD923
[Abstract]:The adsorption behavior of cycloalkanoic acid on spodumene surface was studied by quantum chemical calculation and infrared spectroscopy. The surface energy of spodumene (110) surface was selected as the best understanding surface, and a stable cycloalkanoic acid molecular model without virtual frequency was constructed. The optimal adsorption configuration of cycloalkanoic acid and spodumene (110) surface was obtained by molecular dynamics simulation. The optimal adsorption configuration was calculated by quantum chemistry, and its structure, charge distribution, differential charge density and density of states were studied. The results show that the surface atoms of spodumene (110) surface relaxes to spodumene after adsorption, the configuration of cycloalkanoic acid adsorption changes obviously, the negative electricity of carbonyl oxygen atom is enhanced, the negative electricity of non-carbonyl atom is weakened, and the interaction between cycloalkanoic acid and spodumene is realized by carbonyl oxygen atom. After the adsorption of cycloalkanoic acid and spodumene, the electron clouds on spodumene (110) surface are redistributed, the charge cloud density of oxygen atoms increases and diverges to the surrounding region, the overall state density peak of cycloalkanoic acid shifts to the left and the state density peak near Fermi energy level changes from valence band to conduction band, and the system tends to exist stably. Infrared spectrum analysis further shows that the adsorption of cycloalkanoic acid on spodumene surface is physical adsorption.
【作者单位】： 江西理工大学资源与环境工程学院;中南大学资源加工与生物工程学院;
【基金】：国家自然科学基金资助项目(51104070) 江西省研究生创新专项资金项目(YC2013-S183)~~
【分类号】：O647.3;TD923
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