High-throughput dataset of impurity adsorption on common catalysts in biomass upgrading applications

An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been generated. This work aims to inform catalyst and process development for the conversion of biomass-derived feedstocks to fuels and chemicals. A high-throughput workflow was developed to execute density functional theory calculations for a diverse set of atomic (Al, B, Ca, Cl, Fe, K, Mg, Mn, N, Na, P, S, Si, Zn) and molecular (COS, H₂S, HCl, HCN, K₂O, KCl, NH₃) species on 35 unique surfaces for transition-metal (Ag, Au, Co, Cu, Fe, Ir, Ni, Pd, Pt, Re, Rh, Ru) and metal-oxide (Al₂O₃, MgO, anatase-TiO₂, rutile-TiO₂, ZnO, ZrO₂) catalysts and supports. Approximately 3,000 unique adsorption geometries were obtained. The data record includes structure and calculation output files for each unique adsorbate geometry on each surface.

本研究构建了一套大型数据集，收录了常见催化剂及载体材料表面上生物质提质过程中存在的有害杂质的吸附能数据。本研究旨在为将生物质基原料转化为燃料与化学品的催化剂及工艺开发提供参考依据。研究团队开发了一套高通量工作流程，针对14种原子类吸附质（Al、B、Ca、Cl、Fe、K、Mg、Mn、N、Na、P、S、Si、Zn）与7种分子类吸附质（COS、H₂S、HCl、HCN、K₂O、KCl、NH₃），在过渡金属（Ag、Au、Co、Cu、Fe、Ir、Ni、Pd、Pt、Re、Rh、Ru）及金属氧化物（Al₂O₃、MgO、锐钛矿相TiO₂（anatase-TiO₂）、金红石相TiO₂（rutile-TiO₂）、ZnO、ZrO₂）催化剂与载体的35种独特晶面上开展密度泛函理论（density functional theory）计算。最终共得到约3000种独特的吸附构型。本数据集收录了每一种吸附质在各晶面上的独特吸附构型的结构文件与计算输出文件。