Bronsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules

Claudia Briones-Jurado; Esther Agacino-Valdes

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Bronsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules

机译：酸处理蒙脱石上的布朗斯台德位点：探针分子的理论研究

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The effect of isomorphic substitution on Bronsted acid sites, generated during acid treatment of montmorillonite,was studied using the density functional theory (DFT) and the cluster model method. Cluster models describingacid montmorillonite were constructed and used as a matrix for the protonation of several test moleculesunder different types of isomorphic substitution. Our results concerning geometries, energies, and infraredvibrational frequencies indicate that isomorphic substitution of aluminum with magnesium in the octahedralsheet leads to stronger acid sites and more effective protonation of test molecules than those produced bysubstitution of silicon with aluminum in the tetrahedral sheet.

机译：使用密度泛函理论（DFT）和聚类模型方法研究了同晶取代对蒙脱石酸处理过程中产生的布朗斯台德酸位的影响。构建了描述酸性蒙脱土的聚类模型，并将其用作在不同类型的同构取代下几种测试分子质子化的基质。我们关于几何形状，能量和红外振动频率的结果表明，与通过在四面体薄片中用铝取代硅所产生的那些相比，在八面体薄片中用镁同构取代铝可以导致更强的酸性位点和更有效的质子化测试分子。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第31期|共8页
作者
Claudia Briones-Jurado; Esther Agacino-Valdes;
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正文语种 eng
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Bronsted Sites; Acid-Treated Montmorillonite; Probe Molecules;

机译：布朗斯台德遗址;酸处理蒙脱土;探针分子;

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1. Bronsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules [J] . Claudia Briones-Jurado, Esther Agacino-Valdes The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第31期

机译：酸处理蒙脱石上的布朗斯台德位点：探针分子的理论研究
2. A Theoretical Study on Synthesis Mechanism of fac-[Ir(ppy)(3)] from [Ir(acac)(3)] in the Presence of Bronsted Acids and Water Molecules [J] . Yoshimura Kazuaki, Miyazaki Hiroshi, Matsuo Shinji, Bulletin of the Chemical Society of Japan . 2012,第2期

机译：在BrOnsted酸和水分子存在下，[IR（ACAC）（3）]的FAC-[IR（PPY）（3）]合成机理的理论研究
3. Acetonitrile as probe molecule for an integrated H-1 NMR and FTIR study of zeolitic Bronsted acidity: Interaction with zeolites H-ferrierite and H-beta [J] . Paze C., Spera S., Spano G., Physical chemistry chemical physics: PCCP . 2000,第24期

机译：乙腈作为探针分子用于H-1 NMR和FTIR沸石布朗斯台德酸度的综合研究：与沸石H-镁碱沸石和H-β的相互作用
4. The benzene molecule as a probe for steric hindrance at proton sites in zeolites: an IR study [C] . B. Onida, B. Bonelli, L. Borello, Impact of Zeolites and Other Porous Materials on the New Technologies at the Beginning of the New Millennium . 2002

机译：苯分子作为沸石质子位阻的探针：红外研究
5. Probing the Bronsted and Lewis acid sites in zeolite Y with probe molecules and solid-state double resonance NMR. [D] . Kao, Hsien-Ming. 1998

机译：用探针分子和固态双共振NMR探测沸石Y中的布朗斯台德和路易斯酸位点。
6. Surface-site reactivity in small-molecule adsorption: A theoretical study of thiol binding on multi-coordinated gold clusters [O] . Elvis C M Ting, Tatiana Popa, Irina Paci 2016

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7. Characterization of Acid and Basic Sites on Zirconia Surfaces and Nanoparticles by Adsorbed Probe Molecules: A Theoretical Study [O] . Farahnaz Maleki, Gianfranco Pacchioni 2020

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8. Solid-State NMR Study of Acid Sites in Zeolite Y Using Ammonia and Trimethylamine as Probe Molecules [R] . Earl, W. L., Fritz, P. O., Gibson, A. A., 1987

机译：以氨和三甲胺为探针分子的Y型沸石酸位的固态核磁共振研究

Bronsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules

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