Computed data for the paper "Deciphering Faujasite Zeolite Dealumination at the Atomic Scale" by Z. Wang, T. Jarrin, [...], G. Pirngruber, C. Chizallet, A. Lesage, https://doi.org/10.1021/acscatal.4c03036

Name: Computed data for the paper "Deciphering Faujasite Zeolite Dealumination at the Atomic Scale" by Z. Wang, T. Jarrin, [...], G. Pirngruber, C. Chizallet, A. Lesage, https://doi.org/10.1021/acscatal.4c03036
Creator: Zenodo
Published: 2024-10-02T08:29:50+08:00

Zenodo2024-12-23 更新2026-05-26 收录

催化材料计算表征

沸石表面NMR模拟

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https://zenodo.org/doi/10.5281/zenodo.13880026 数据链接链接失效反馈

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资源简介：

The presented data correspond to NMR calculations done with the VASP code, for models of zeolite faujasite (bulk and external surfaces, possibly with defects), silica, and amorphous silica-alumina surfaces. For details on the format of the files, see https://www.vasp.at/wiki/index.php/The_VASP_Manual. The date correspond to the following paper: ACS Catal. 2024, 14, 24, 18442–18456, https://doi.org/10.1021/acscatal.4c03036

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Zenodo

创建时间：

2024-10-02