Trends and mechanisms of Guaiacol Hydrodeoxygenation on Transition Metals - data

This dataset was produced in course of a density functional theory (DFT) study of trends and mechanisms of guaiacol hydrodeoxygenation. Six transition metal surfaces, Fe (110), Co (0001), Ni (111), Cu (111), Pd (111) and Pt (111), were investigated as catalysts for the HDO of lignin derivates to benzene, where guaiacol was used as a model compound derived from lignin. This work used the generalised gradient approximation (GGA) with the revised functional of Perdew-Burke-Ernzerhof (RPBE). The dataset file (.xlsx) contains bond length and distance between the transition metals and the guaiacol, the reaction and activation energies for the seven different pathways in the guaiacol conversion and the important information to create three relationship models (Bronsted-Evans-Polanyi and transition state scaling).

本数据集源自一项针对愈创木酚加氢脱氧（hydrodeoxygenation, HDO）趋势与反应机理的密度泛函理论（density functional theory, DFT）研究。本研究选取六种过渡金属表面作为催化剂，分别为Fe(110)、Co(0001)、Ni(111)、Cu(111)、Pd(111)及Pt(111)，用于将木质素衍生物催化加氢脱氧制备苯，其中以愈创木酚作为木质素衍生的模型化合物。本研究采用广义梯度近似（generalised gradient approximation, GGA）结合Perdew-Burke-Ernzerhof修正泛函（RPBE）。该数据集文件（.xlsx格式）包含过渡金属与愈创木酚之间的键长与间距、愈创木酚转化过程中7种不同反应路径的反应能与活化能，以及构建三类关联模型（布伦斯惕-埃文斯-波拉尼模型与过渡态缩放模型）所需的关键信息。