生物质升级应用中常见催化剂上杂质吸附的高通量数据集。

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

作者信息

Nolen Michelle A, Tacey Sean A, Arellano-Treviño Martha A, Van Allsburg Kurt M, Farberow Carrie A

机构信息

Catalytic Carbon Transformation & Scale-Up Center, National Renewable Energy Laboratory, Golden, CO, 80401, USA.

Department of Chemical and Biological Engineering, Colorado School of Mines, Golden, CO, 80401, USA.

出版信息

Sci Data. 2024 Sep 27;11(1):1049. doi: 10.1038/s41597-024-03872-2.

DOI:10.1038/s41597-024-03872-2

PMID:39333090

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11436697/

Abstract

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, HS, HCl, HCN, KO, KCl, NH) species on 35 unique surfaces for transition-metal (Ag, Au, Co, Cu, Fe, Ir, Ni, Pd, Pt, Re, Rh, Ru) and metal-oxide (AlO, MgO, anatase-TiO, rutile-TiO, ZnO, ZrO) catalysts and supports. Approximately 3,000 unique adsorption geometries and corresponding adsorption energies were obtained.

摘要

已生成一个广泛的数据集，其中包含生物质升级过程中常见催化剂和载体材料上有害杂质的吸附能。这项工作旨在为将生物质衍生原料转化为燃料和化学品的催化剂及工艺开发提供信息。开发了一种高通量工作流程，用于对过渡金属（银、金、钴、铜、铁、铱、镍、钯、铂、铼、铑、钌）和金属氧化物（氧化铝、氧化镁、锐钛矿型二氧化钛、金红石型二氧化钛、氧化锌、氧化锆）催化剂及载体的35个独特表面上的各种原子（铝、硼、钙、氯、铁、钾、镁、锰、氮、钠、磷、硫、硅、锌）和分子（羰基硫、硫化氢、氯化氢、氰化氢、氧化钾、氯化钾、氨）物种进行密度泛函理论计算。获得了大约3000种独特的吸附几何结构和相应的吸附能。