柠檬烯和香芹酮在二氧化钛表面的相互作用,Physical Chemistry Chemical Physics

当前位置： X-MOL 学术 › Phys. Chem. Chem. Phys. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

柠檬烯和香芹酮在二氧化钛表面的相互作用
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-09-19 , DOI: 10.1039/d2cp03021g
Hanyu Fan ₁ , Elianna S Frank ₂ , Douglas J Tobias ₂ , Vicki H Grassian ₁

Affiliation

柠檬烯是一种单萜，存在于清洁产品和空气清新剂中，可与室内环境中的各种表面相互作用。据报道，柠檬烯的氧化产物香芹酮会引起接触性过敏原。在这项研究中，我们通过 FTIR 光谱和基于力场的分子动力学和从头算模拟研究了柠檬烯和香芹酮与 TiO _{2 （油漆和自清洁表面的一种成分）在 297 ± 1 K 下的相互作用。}_{红外吸收光谱和计算方法表明，柠檬烯与 TiO 2}表面的表面 O-H 基团形成 π-氢键，香芹酮通过各种分子相互作用（包括通过羰基氧原子与 Ti）吸附在 TiO _2表面⁴⁺表面原子，O-H 氢键（羰基 O⋯HO）和 π-氢键与表面 O-H 基团。此外，我们研究了相对湿度 (RH) 对柠檬烯和香芹酮在 TiO₂表面吸附的影响。光谱结果表明，吸附的柠檬烯可以完全被水置换，相对湿度为ca。50% RH（~2 毫升水）和 25% 的香芹酮在ca。67% RH，这与计算的吸附自由能一致，表明香芹酮相对于柠檬烯更强烈地吸附在表面上，因此更难从表面置换。总的来说，这项研究显示了单萜及其氧化产物如何与 TiO_{2相互作用}以及相对湿度对这些相互作用的影响。

"点击查看英文标题和摘要"

Interactions of limonene and carvone on titanium dioxide surfaces

Limonene, a monoterpene, found in cleaning products and air fresheners can interact with a variety of surfaces in indoor environments. An oxidation product of limonene, carvone, has been reported to cause contact allergens. In this study, we have investigated the interactions of limonene and carvone with TiO₂, a component of paint and self-cleaning surfaces, at 297 ± 1 K with FTIR spectroscopy and force field-based molecular dynamics and ab initio simulations. The IR absorption spectra and computational methods show that limonene forms π-hydrogen bonds with the surface O–H groups on the TiO₂ surface and that carvone adsorbs on the TiO₂ surface through a variety of molecular interactions including through carbonyl oxygen atoms with Ti⁴⁺ surface atoms, O–H hydrogen bonding (carbonyl O⋯HO) and π-hydrogen bonds with surface O–H groups. Furthermore, we investigated the effects of relative humidity (RH) on the adsorption of limonene and carvone on the TiO₂ surface. The spectroscopic results show that the adsorbed limonene can be completely displaced by water at a relative humidity of ca. 50% RH (∼2 MLs of water) and that 25% of carvone is displaced at ca. 67% RH, which agrees with the calculated free energies of adsorption which show carvone more strongly adsorbs on the surface relative to limonene and thus would be harder to displace from the surface. Overall, this study shows how a monoterpene and its oxidation product interact with TiO₂ and the impact of relative humidity on these interactions.

更新日期：2022-09-19

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文本刊介绍/投稿指南

全部期刊列表>>