Data for Grain Dimension Engineering of Cu Catalysts for Selective Syngas to Higher Alcohol Conversion A Promoter Free Route to Clean Liquid Fuels

This dataset contains the experimental and characterization data supporting the research article titled “Grain Dimension Engineering of Copper Catalysts Dictates C–C Coupling for Selective Higher Alcohol Synthesis from Syngas”. The study focuses on the grain-size-dependent catalytic performance of promoter‑free Cu⁰ nanoparticles in the direct conversion of syngas (CO/H₂) to higher alcohols (C₂₊OH), with particular emphasis on the role of grain size in dictating C–C coupling selectivity. The dataset includes raw and processed data related to catalyst synthesis, structural and surface characterization, and catalytic performance evaluation. Specifically, it covers X‑ray diffraction (XRD) patterns, transmission electron microscopy (TEM) images, N₂ adsorption–desorption isotherms and pore size distribution (BET analysis), H₂ temperature‑programmed reduction (H₂‑TPR), NH₃ temperature‑programmed desorption (NH₃‑TPD), X‑ray photoelectron spectroscopy (XPS) spectra, and in situ diffuse reflectance infrared Fourier transform spectroscopy (in situ DRIFTS) results. Electrochemical measurements, including linear sweep voltammetry (LSV), electrochemical impedance spectroscopy (EIS), and cyclic voltammetry (CV), are also provided. Catalytic performance data, including CO conversion, product distribution, alcohol selectivity, and space‑time yield (STY) under different grain sizes, are also included. All catalytic tests were conducted at 280 °C and 4.0 MPa using a slurry‑bed reactor. These data support the conclusions that tuning Cu grain size tailors the Cu(100)/(111) interfacial structure and medium‑strength acid sites, upshifts the d‑band center, strengthens *CO adsorption, lowers C–C coupling barriers, and thereby promotes selective C₂₊OH formation.本数据集包含支撑题为《铜催化剂晶粒尺寸工程调控合成气选择性合成高级醇的C–C偶联反应》的研究论文的实验与表征数据。本研究聚焦无助剂零价铜（Cu⁰）纳米颗粒的晶粒尺寸依赖催化性能，探究其将合成气（CO/H₂）直接转化为高级醇（C₂₊OH）的过程，重点关注晶粒尺寸对C–C偶联选择性的调控作用。 数据集涵盖催化剂合成、结构与表面表征以及催化性能评估相关的原始及处理后数据。具体包括X射线衍射（X‑ray diffraction, XRD）谱图、透射电子显微镜（TEM）图像、N₂吸附-脱附等温线与孔径分布（BET分析）、H₂程序升温还原（H₂‑TPR）、NH₃程序升温脱附（NH₃‑TPD）、X射线光电子能谱（XPS）谱图，以及原位漫反射红外傅里叶变换光谱（in situ DRIFTS）结果。此外还包含电化学测试数据，涵盖线性扫描伏安法（LSV）、电化学阻抗谱（EIS）与循环伏安法（CV）。 同时收录不同晶粒尺寸下的催化性能数据，包括CO转化率、产物分布、醇选择性以及时空产率（STY）。所有催化测试均在280 °C、4.0 MPa的条件下，采用浆态床反应器完成。 这些数据支撑了如下结论：调控铜晶粒尺寸可优化Cu(100)/(111)界面结构与中等强度酸性位点，提升d带中心能级，强化*CO吸附，降低C–C偶联能垒，从而促进选择性C₂₊OH的生成。