Mechanism of Increased Retention of Atomic Hydrogen on Moderately Sulfidated Zero-Valent Iron Surfaces: DFT Calculations

This dataset contains data supporting the research published in the peer-reviewed article "Mechanism of Increased Retention of Atomic Hydrogen on Moderately Sulfidated Zero-Valent Iron Surfaces" by M. Brumovský and D. Tunega, available at DOI 10.1021/acs.langmuir.5c04136. Please cite this article when using the dataset. This dataset includes:* Structures and energies of surface slab models, encompassing pristine, sulfidated, and oxidized Fe(110) surfaces, mackinawite, and amakinite.* Structures and energies of isolated hydrogen and water molecules.* Adsorption configurations of water and hydrogen at various sites of the modeled surfaces.* Transition state calculations of water dissociation, hydrogen migration, and hydrogen recombination at the modeled surfaces. * Implicit solvation calculations for surface slab models, isolated water and hydrogen molecules, their adsorption complexes, and the water dissociation transition states.* Frequency calculations of transition states.* Minimum energy paths (MEPs) of water dissociation and hydrogen recombination at the modeled surfaces.* In specific cases, data related to charge analysis, density of states calculations, and calculations with explicit solvent. The dataset is distributed as a compressed tar archive (.tar.gz). Files are organized according to the modeled surfaces. Final geometry data are provided in the CONTCAR files, while energy data are provided in the OUTCAR files. The POTCAR files cannot be made publicly available but are specified within the OUTCAR files. For further details about input and output files, please refer to the VASP manual. Funding: This research was supported by the ERDF/ESF project TECHSCALE (project No. CZ.02.01.01/00/22_008/0004587) and the Austrian Science Fund (project No. M 2892-N). The Vienna Scientific Cluster (Project No. 70544) is gratefully acknowledged for providing computational resources. Terms of use: These data are provided "as is", without any warranty. This dataset is licensed under the Creative Commons Attribution 4.0 International License.本数据集支撑M. Brumovský与D. Tunega发表于同行评议期刊的论文《Mechanism of Increased Retention of Atomic Hydrogen on Moderately Sulfidated Zero-Valent Iron Surfaces》（DOI: 10.1021/acs.langmuir.5c04136）的相关研究，使用本数据集时请引用该论文。 本数据集包含以下内容： - 表面平板模型的结构与能量数据，涵盖原始未改性、硫化改性及氧化改性的零价铁（Zero-Valent Iron）Fe(110)晶面、陨硫铁（mackinawite）与水镁铁石（amakinite）。 - 孤立氢分子与水分子的结构及能量数据。 - 水分子与氢分子在模型表面不同位点的吸附构型数据。 - 模型表面上水分解、氢迁移及氢复合反应的过渡态计算数据。 - 表面平板模型、孤立水分子与氢分子、其吸附复合物及水分解过渡态的隐式溶剂化计算数据。 - 过渡态的频率计算数据。 - 模型表面上水分解与氢复合反应的最小能量路径（Minimum Energy Path, MEP）数据。 - 特定场景下的电荷分析、态密度（density of states）计算及显式溶剂计算相关数据。 本数据集以.tar.gz压缩归档形式分发，文件按照所建模的表面进行分类整理。最终几何结构数据存储于CONTCAR文件中，能量数据存储于OUTCAR文件中。POTCAR文件无法公开获取，但已在OUTCAR文件中进行标注。如需了解输入与输出文件的更多细节，请参考VASP官方手册。 资助说明：本研究得到欧洲区域发展基金/欧洲社会基金项目TECHSCALE（项目编号：CZ.02.01.01/00/22_008/0004587）与奥地利科学基金（项目编号：M 2892-N）的支持，同时感谢维也纳科学集群（项目编号：70544）提供的计算资源。 使用条款：本数据按“现状”提供，不附带任何形式的担保。本数据集采用知识共享署名4.0国际许可协议（Creative Commons Attribution 4.0 International License）进行授权。