Thermochemistry of organic reactions in microporous oxides by atomistic simulations: Benchmarking against periodic B3LYP

Bleken F.; Svelle S.; Lillerud K.P.; Olsbye U.; Arstad B.; Swang O.

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Thermochemistry of organic reactions in microporous oxides by atomistic simulations: Benchmarking against periodic B3LYP

机译：原子模拟模拟微孔氧化物中有机反应的热化学：定期B3LYP的基准

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The methylation of ethene by methyl chloride and methanol in the microporous materials SAPO-34 and SSZ-13 has been studied using different periodic atomistic modeling approaches based on density functional theory. The RPBE functional, which earlier has been used successfully in studies of surface reactions on metals, fails to yield a qualitatively correct description of the transition states under study. Employing B3LYP as functional gives results in line with experimental data: (1) Methanol is adsorbed more strongly than methyl chloride to the acid site. (2) The activation energies for the methylation of ethene are slightly lower for SSZ-13. Furthermore, the B3LYP activation energies are lower for methyl chloride than for methanol.

机译：使用不同的基于密度泛函理论的周期性原子建模方法研究了微孔材料SAPO-34和SSZ-13中乙烯在氯甲烷和甲醇中的甲基化反应。 RPBE官能团先前已成功用于金属表面反应的研究，但未能对所研究的过渡态做出定性的正确描述。使用B3LYP作为官能团得到的结果与实验数据相符：（1）甲醇比甲基氯更强地吸附到酸性部位。（2）对于SSZ-13，乙烯甲基化的活化能略低。此外，氯甲烷的B3LYP活化能比甲醇低。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第27期|共7页
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Bleken F.; Svelle S.; Lillerud K.P.; Olsbye U.; Arstad B.; Swang O.;
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1. Thermochemistry of organic reactions in microporous oxides by atomistic simulations: Benchmarking against periodic B3LYP (Journal of Physical Chemistry A (2010) 114A (7391)) [J] . Bleken F., Svelle S., Lillerud K.P., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第46期

机译：通过原子模拟模拟微孔氧化物中有机反应的热化学：针对周期性B3LYP的基准测试（物理化学杂志A（2010）114A（7391））
2. An improved B3LYP method in the calculation of organic thermochemistry and reactivity [J] . Lu L., Hu H., Hou H., Computational & theoretical chemistry . 2013,第Null期

机译：改进的B3LYP方法用于有机热化学和反应性的计算
3. Thermochemistry of strontium incorporation in aragonite from atomistic simulations [J] . Sergio E. Ruiz-Hernandez, Ricardo Grau-Crespo, A. Rabdel Ruiz-Salvador, Geochimica et Cosmochimica Acta: Journal of the Geochemical Society and the Meteoritical Society . 2010,第4期

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4. Applications of B3LYP Method for Enzyme Reactions: O_2 Reduction by Cytochrome c Oxidase and Ubiquinol Oxidation by Cytochrome bc_1 Complex [C] . Yasunori Yoshioka International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR) . 2007

机译：B3LYP方法在酶反应中的应用：细胞色素c氧化酶还原O_2和细胞色素bc_1络合物氧化泛醇。
5. Part I. Layered double hydroxides (LDHs): Organic anion exchange reactions, synthesis of microporous pillared derivatives and surface chemistry of metal carbonyl clusters. Part II. On the nature of titania pillared layered silicate clays. [D] . Dimotakis, Emmanuel Dimitrios. 1991

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7. Thermochemistry of strontium incorporation in aragonite from atomistic simulations [O] . Sergio E. Ruiz-Hernandez, Ricardo Grau-Crespo, A. Rabdel Ruiz-Salvador, 2010

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Thermochemistry of organic reactions in microporous oxides by atomistic simulations: Benchmarking against periodic B3LYP

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