Gueci Laura, Ferrante Francesco, Prestianni Antonio, Arena Francesco, Duca Dario
Università degli Studi di Palermo, Dipartimento di Fisica e Chimica "Emilio Segrè", viale delle scienze ed. 17, Palermo 90128, Italy.
Università degli Studi di Messina, Dipartimento di Ingegneria, Contrada Di Dio, S. Agata 98166, Messina, Italy.
Data Brief. 2021 Sep 13;38:107369. doi: 10.1016/j.dib.2021.107369. eCollection 2021 Oct.
Data here reported are connected with the research article "Benzyl Alcohol to Benzaldehyde Oxidation on MnO Clusters: Unraveling Atomistic Features" Gueci et al. [1]. This work described and discussed structural and energetic results, calculated by Density Functional Theory (DFT). In order to get kinetic information, DFT results were refined by an original approach, which will be shortly described in the following article. The crossed analysis of experimental and computational energetic and kinetic data allowed to (i) reconstruct the complicated lattice that connects the primary and secondary mechanisms of the reaction and (ii) identify alternative process pathways capable of by-passing parasitic mechanisms, decreasing selectivity. On the other hand, the data here presented show what is the basic information necessary to obtain the modeling of a complex process of heterogeneous catalysis. Moreover, they can be used either to verify the validity of the discussion outlined in the original article Gueci et al. [1] or as a starting point to computationally explore alternative routes and the related kinetics of the same oxidation processes, in the aim to further optimize the corresponding experimental approach.
此处报告的数据与研究文章《MnO团簇上苯甲醇到苯甲醛的氧化：揭示原子特征》（Gueci等人[1]）相关。这项工作描述并讨论了通过密度泛函理论（DFT）计算得到的结构和能量结果。为了获得动力学信息，采用一种原始方法对DFT结果进行了优化，该方法将在后续文章中简要描述。对实验和计算得到的能量及动力学数据进行交叉分析，使得（i）能够重建连接反应一级和二级机理的复杂晶格，以及（ii）识别能够绕过寄生机理、降低选择性的替代过程途径。另一方面，此处呈现的数据展示了获得非均相催化复杂过程建模所需的基本信息。此外，它们可用于验证Gueci等人[1]原文中概述的讨论的有效性，或作为计算探索相同氧化过程的替代路线及相关动力学的起点，旨在进一步优化相应的实验方法。
