Data for: A Computational Study of the Properties of Pd, Cu and Zn Surfaces
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https://research-data.cardiff.ac.uk/articles/dataset/Data_for_A_Computational_Study_of_the_Properties_of_Pd_Cu_and_Zn_Surfaces/27053530
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资源简介：
The dataset presented is associated with a computational investigation of the surface properties of Pd, Cu, and Zn metals, in order to gain insight for heterogeneous catalytic applications. We use density functional theory computational simulations to obtain materials properties that are subsequently analysed. The dataset herein contains: a) parameterisation of numerical settings for computation b) the absolute energy used to determine relative energy differences.
提供机构：
Cardiff University
创建时间：
2021-06-25
