关于二维贵金属的综合数据集:对物理性质和金属支相互作用的理论见解
1Semiconductor Materials Division, Department of Physics, Chemistry and Biology-IFM, Linköping University, S-58183 Linköping, Sweden.
Data in brief
|December 6, 2023
概括
这项研究为演化反应 (HER) 催化提供了关于二维 (2D) 贵金属的宝贵数据集. 它详细介绍了它们的形成,特性和与各种基质的相互作用,有助于催化研究.
科学领域:
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
- 计算化学的计算化学
背景情况:
- 二维 (2D) 贵金属对于进化反应 (HER) 催化至关重要.
- 了解它们的形成和物理特性是推动催化应用的关键.
研究的目的:
- 提供关于二维贵金属的形成和物理性质的全面数据集.
- 为 HER.提供关于基质介导稳定和催化活性的详细见解.
- 促进催化,材料科学和计算化学方面的研究.
主要方法:
- 使用SIESTA代码进行密度函数理论 (DFT) 计算.
- 应用vdW-BH函数与双ζ极化 (DZP) 基础集的应用.
- 分析结构性,电子性 (电荷密度差异,电荷群) 和吸附性 (吉布斯自由能量) 的特性.
主要成果:
- 详细的结构信息 (优化结构,笛卡尔坐标) 用于各种二维贵金属/基板配置.
- 电子属性分析,包括电荷密度差异和赫什菲尔德/沃罗诺伊电荷群.
- 对于独立的和基板支持的二维贵金属,吸附能量 (ΔGH*).
结论:
- 该数据集为二维贵金属作为 HER 催化剂的行为提供了深刻的见解.
- 它是验证计算方法和教育目的的宝贵资源.
- 促进计算材料科学和催化研究的方法一致性.
关键词:
2D贵金属是一种二维的贵金属.收费转移是指收费转移的情况.密度函数理论密度函数理论长轴石墨烯 (Epitaxial Graphene) 是一种石墨烯的材料.水素吸附吸附方式碳化是的碳化物之一.表面重建的重建.更多相关视频
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