阐明 (H2O/DMF) @HKUST-1 主机客系统的结构稳定性,带隙和光催化演变
Luis A Alfonso-Herrera1, Jesús S Rodríguez-Girón2, Héctor I González de Sampedro1
1Departamento de Ciencias Básicas, DCBI, UAM Unidad Azcapotzalco, Av. San Pablo 420, Col. Nueva Rosario, Alc. Azcapotzalco, 02128, CDMX, México.
ChemPlusChem
|December 20, 2023
概括
水 (H2O) 和二甲基形式胺 (DMF) 在HKUST-1中与铜协调,增强其光催化性能. DMF@HKUST-1显示了更好的光吸收和结晶性,而H2O@HKUST-1则显示了更小的粒子大小和更清晰的形态.
科学领域:
- 材料科学 材料科学 材料科学
- 光催化作用的光催化
- 计算化学的计算化学
背景情况:
- 像HKUST-1这样的金属有机框架 (MOF) 是有前途的光催化剂.
- 溶剂分子可以影响MOF的特性和性能.
- 了解客-主互动对于材料设计至关重要.
研究的目的:
- 研究协调水 (H2O) 和二甲基形式胺 (DMF) 对HKUST-1光催化性能的影响.
- 阐明带隙调制和光催化活性增强背后的机制.
- 为了比较H2O@HKUST-1和DMF@HKUST-1在进化的性能.
主要方法:
- 实验性表征:X射线衍射 (XRD),热重力测量分析 (TGA),里埃变换红外光谱学 (FT-IR).
- 计算建模:密度函数理论 (DFT) 的计算.
- 光催化活性评估:测量的演变.
- 带隙测定:塔克图和理论计算.
主要成果:
- 在HKUST-1中,H2O和DMF都与Cu协调,调节其带隙和光催化特性.
- DMF@HKUST-1 呈现出更窄的带隙 (3.4 eV 实验,3.26 eV 理论) 和更高的晶度.
- H2O@HKUST-1显示了更小的粒子大小和更清晰的形态.
- 这两种复合材料都提高了价值带,降低了导电带,DMF@HKUST-1对价值带的影响更大.
- 与H2O@HKUST-1 (17.32μmol) 相比,DMF@HKUST-1在30分钟内显示出较高的初始光催化演化率 (26.45μmol),而H2O@HKUST-1则在30分钟内显示出较高的初始光催化演化率.
- 在较长的时间内,两种复合材料都显示出相似的气演变 (45.5049.03 μmol).
结论:
- H2O和DMF分子的协调大大改变了HKUST-1的电子结构和光催化活性.
- 由客分子诱导的电子密度和π回键相互作用在带隙调制中起着关键作用.
- 由于其优化的带结构和光采集能力,DMF@HKUST-1在短期生产中表现出卓越的性能.
- H2O@HKUST-1提供了具有明显形态优势的竞争力替代品.
- 这些发现为设计以MOF为基础的光催化剂提供了见解,具有量身定制的特性.
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