Atomic coordinates of DFT-optimized Pt structures with O, N, and NHx species in surface or interstitial locations

An archive with xyz-coordinates of atoms in 4-layer Pt(100) slabs and species present in their surface or interstitial locations under conditions of ammonia oxidation over Pt-based catalysts. The species enclosed are O, N, and NHx. The atomic coordinates of these structures were optimized by DFT and are available in txt format.

本数据集归档了4层Pt(100)晶面平板中原子的xyz坐标，以及在铂基催化剂催化氨氧化反应条件下，存在于其表面或间隙位点的物种。所包含的物种为氧（O）、氮（N）以及NHx基团。上述结构的原子坐标已通过密度泛函理论（DFT）优化，并以txt格式提供。