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甲酸吸附在水石榴石化合物上的第一性原理密度泛函理论计算

First-Principles Density Functional Theory Calculations for Formic Acid Adsorption onto Hydro-Garnet Compounds.

作者信息

Nakayama Masanobu, Ishida Kunihiro, Watanabe Kentaro, Tanibata Naoto, Takeda Hayami, Maeda Hirotaka, Kasuga Toshihiro

机构信息

Department of Advanced Ceramics, Nagoya Institute of Technology, Gokiso, Showa, Nagoya, Aichi 466-8555, Japan.

MaDiS/CMi2, National Institute for Materials Science (NIMS), 1-2-1, Sengen, Tsukuba, Ibaraki 305-0047, Japan.

出版信息

ACS Omega. 2020 Feb 19;5(8):4083-4089. doi: 10.1021/acsomega.9b03746. eCollection 2020 Mar 3.

DOI:10.1021/acsomega.9b03746
PMID:32149236
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7057701/
Abstract

Efficient and large-scale removal of humic acid (HA) from aqueous environments is required since HA causes human health and esthetic issues. Hydro-garnet compounds, CaAl(SiO) (OH) , have recently been suggested as HA adsorbents not only due to their superior adsorption behaviors but also because they are ubiquitous element-derived compounds. In this study, the adsorption behavior of formic acid to hydro-garnets was investigated by means of first-principles density functional theory (DFT) computations. Formic acid was chosen owing to its reasonable computational cost and inclusion of carboxylic acid as HA. Comparisons of adsorption energies for formic acid among various compounds (including platinum and kaolinite) indicate that hydro-garnet compounds are promising due to their lower (more stable) adsorption energies. Also, the optimization of composition enables selective adsorption of formic acid against solvent water molecules. Relationships between surface electronic/atomistic structures and adsorption properties are discussed.

摘要

由于腐殖酸（HA）会引发人类健康和美观问题，因此需要从水环境中高效大规模去除腐殖酸。水石榴石化合物CaAl(SiO) (OH) 最近被提议作为腐殖酸吸附剂，这不仅是因为它们具有优异的吸附性能，还因为它们是源自普遍存在元素的化合物。在本研究中，通过第一性原理密度泛函理论（DFT）计算研究了甲酸对水石榴石的吸附行为。选择甲酸是因为其合理的计算成本以及它包含作为腐殖酸的羧酸。各种化合物（包括铂和高岭土）之间甲酸吸附能的比较表明，水石榴石化合物因其较低（更稳定）的吸附能而具有潜力。此外，组成的优化能够实现甲酸相对于溶剂水分子的选择性吸附。讨论了表面电子/原子结构与吸附性能之间的关系。

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本文引用的文献

1
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2
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Langmuir. 2017 Jul 11;33(27):6769-6777. doi: 10.1021/acs.langmuir.7b01099. Epub 2017 Jun 28.
3
First principles computational study on the adsorption mechanism of organic methyl iodide gas on triethylenediamine impregnated activated carbon.
基于第一性原理的有机甲基碘气体在三乙烯二胺浸渍活性炭上吸附机理的计算研究
Phys Chem Chem Phys. 2016 Nov 30;18(47):32050-32056. doi: 10.1039/c6cp06483c.
4
History of the Harvard ChemDraw project.哈佛化学绘图项目的历史。
Angew Chem Int Ed Engl. 2014 Oct 13;53(42):11140-5. doi: 10.1002/anie.201405820. Epub 2014 Aug 11.
5
Additive effect on reductive decomposition and binding of carbonate-based solvent toward solid electrolyte interphase formation in lithium-ion battery.添加剂对锂离子电池中基于碳酸盐的溶剂的还原分解和与固体电解质界面形成的结合作用。
J Am Chem Soc. 2013 Aug 14;135(32):11967-74. doi: 10.1021/ja405079s. Epub 2013 Aug 1.
6
Reaction pathways of trihalomethane formation from the halogenation of dihydroxyaromatic model compounds for humic acid.
Environ Sci Technol. 1983 Apr 1;17(4):202-11. doi: 10.1021/es00110a005.
7
Comparison of coagulation behavior and floc structure characteristic of different polyferric-cationic polymer dual-coagulants in humic acid solution.不同聚铁-阳离子聚合物复合混凝剂在腐殖酸溶液中的混凝行为及絮体结构特性比较
Water Res. 2009 Feb;43(3):724-32. doi: 10.1016/j.watres.2008.11.004. Epub 2008 Nov 19.
8
Restoring the density-gradient expansion for exchange in solids and surfaces.恢复固体和表面交换中的密度梯度展开。
Phys Rev Lett. 2008 Apr 4;100(13):136406. doi: 10.1103/PhysRevLett.100.136406.
9
Simultaneous adsorption of copper ions and humic acid onto an activated carbon.铜离子和腐殖酸在活性炭上的同步吸附
J Colloid Interface Sci. 2004 Dec 15;280(2):334-42. doi: 10.1016/j.jcis.2004.08.029.
10
Generalized Gradient Approximation Made Simple.广义梯度近似简化法
Phys Rev Lett. 1996 Oct 28;77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865.