NMC811层状正极材料的氧K边X射线吸收光谱数据库
Oxygen K-edge X-ray Absorption Spectroscopy Database for NMC811 Layered Cathode Materials
AI总结：
该研究构建了基于VASP计算的NMC811氧K边XAS光谱数据库，关联光谱特征与氧环境，可用于实验对比及机器学习训练。
AI中文摘要：
X射线吸收光谱（XAS）可探测吸收原子的局域化学环境，是电池材料最强大的表征技术之一。本文基于我们近期工作[1]的原子结构，构建了层状正极材料LiNi0.8Mn0.1Co0.1O2（NMC811）的模拟氧K边XAS光谱数据库。所有光谱均采用激发电子与芯空穴（XCH）方法，结合R2SCAN meta-GGA泛函计算，该计算在Vienna Ab initio Simulation Package（VASP）中实现。该数据库涵盖基准二元氧化物（TiO、Ti2O3、TiO2、Mn3O4、Mn2O3、MnO2）以及含60个过渡金属位点的真实NMC811超胞，覆盖三种充电状态。由于每个光谱均按单个氧位点水平解析，该数据库将O K边光谱特征与由局域配位及过渡金属邻居定义的特定氧环境关联起来。所有数据均可免费获取，可作为光谱指纹识别的参考、与实验直接对比的依据，以及机器学习模型的训练数据。
英文摘要：
X-ray absorption spectroscopy (XAS) probes the local chemical environment of the absorbing atom and is one of the most powerful characterization techniques for battery materials. Here we present a database of simulated oxygen K-edge XAS spectra for the layered cathode material LiNi0.8Mn0.1Co0.1O2 (NMC811), built on the atomic structures of our recent work[1]. All spectra were obtained using the excited electron and core-hole (XCH) method with the R2SCAN meta-GGA functional, as implemented in the Vienna Ab initio Simulation Package (VASP). The database covers benchmark binary oxides (TiO, Ti2O3, TiO2, Mn3O4, Mn2O3, MnO2) together with a realistic NMC811 supercell containing 60 transition metal sites at three states of charge. Because each spectrum is resolved at the level of individual oxygen sites, the database links O K-edge spectral features to specific oxygen environments defined by their local coordination and transition metal neighbors. All data are freely available and can serve as a reference for spectral fingerprinting, for direct comparison with experiments, and as training data for machine learning models.
