有机分子在二氧化钛上的吸附:用键序来衡量相互作用强度的优点

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL
Simon Albrechts, Léon Luntadila Lufungula, Christian Van Alsenoy, Frank Blockhuys
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引用次数: 0

摘要

在DFT/PBC理论水平上,利用量子化学计算研究了六种具有不同官能团的甲烷衍生物在钛(TiO2)锐钛矿(101)表面的吸附。通过(1)吸附能,(2)原子分子量子理论(QTAIM)对电子密度的分析,以及(3)Hirshfeld键序来评估所产生的相互作用的强度。结果表明,后者提供了一种直接的方法来获得关于各种相互作用相对强度的内部一致信息,这一方面比吸附能更详细,另一方面比QTAIM分析结果对键类型的依赖要小得多。结果表明,胺类、硫醇类、硅醇类和羧酸类对二氧化钛表面的吸附能力较差,而膦类和磺酸类对二氧化钛表面的吸附能力较强,与实验结果一致。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Adsorption of organic molecules on titania: The advantages of using bond orders to gauge interaction strength

Adsorption of organic molecules on titania: The advantages of using bond orders to gauge interaction strength
The adsorption of six derivatives of methane with different functional groups on the anatase (101) facet of titania (TiO2) is studied using quantum chemical calculations at the DFT/PBC level of theory. The strength of the resulting interactions is evaluated using (1) the adsorption energy, (2) an analysis of the electron density using the Quantum Theory of Atoms In Molecules (QTAIM), and (3) Hirshfeld bond orders. It is shown that the latter provide a straightforward way to gain internally consistent information on the relative strengths of the various interactions, which is much more detailed than the adsorption energies on the one hand and far less dependent on the bond type than the results of a QTAIM analysis on the other. The results show that amines, thiols, silanols and carboxylic acids adsorb rather poorly, while phosphonic and sulfonic acids bind strongly to the titania surface, in agreement with experimental observations.
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来源期刊
Surface Science
Surface Science 化学-物理:凝聚态物理
CiteScore
3.30
自引率
5.30%
发文量
137
审稿时长
25 days
期刊介绍: Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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