催化剂信息学中的异质催化剂合成到桥梁实验和高通量计算
在PubMed上查看摘要
概括
此摘要是机器生成的。通过将高吞吐量计算与催化剂信息学相结合,加速了对甲转换的异质催化剂的设计. 这种方法确定了活性催化剂的关键元素,产生了高C2的产量.
科学领域
- 材料科学
- 计算化学
- 化学工程
背景情况
- 不同质的催化剂对于化学转化至关重要.
- 为甲氧化合 (OCM) 设计高效的催化剂仍然是一个挑战.
- 计算方法可以加速催化剂的发现.
研究的目的
- 为设计异质催化剂提出和验证高通量计算和催化剂信息学的综合方法.
- 确定影响OCM反应催化剂活性的关键元素和表面特性.
- 发现新型的高性能催化剂.
主要方法
- 对1972年催化剂表面平面进行了与CH4转化为CH3反应相关的高通量第一原理计算.
- 使用数据可视化和网络分析来识别趋势和关键元素.
- 根据计算洞察力设计和选新的催化剂.
主要成果
- 确定了几种OCM的活性催化剂,包括CoAg/TiO2,Mg/BaO和Ti/BaO.
- 证明特定的元素组成和表面结构与高C2产量相关.
- 揭示了影响催化性能的关键因素.
结论
- 高通量计算与催化剂信息学相结合,为异质催化剂设计提供了可行和高效的途径.
- 这种综合方法可以加快对OCM等重要的工业反应的催化剂的发现.
- 来自计算选的数据驱动洞察对于有针对性的催化剂开发至关重要.
相关概念视频
The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
The illustrated image represents the reaction diagrams for an endothermic chemical process progressing in the absence (red curve) and presence (blue curve) of a catalyst.
Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
The turnover number of an enzyme is the maximum number of substrate molecules it can transform per unit time. Turnover numbers for most enzymes range from 1 to 1000 molecules per second. Catalase has the known highest turnover number, capable of converting up to 2.8×106 molecules of hydrogen peroxide into water and oxygen per second. Lysozyme has the lowest known turnover number of half a molecule per second.
Chymotrypsin is a pancreatic enzyme that breaks down proteins during digestion....
Introduction
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
Thermodynamic Stability
Catalytic hydrogenation reactions help evaluate the relative thermodynamic stability of hydrocarbons. For example, the heat of hydrogenation of acetylene is −176 kJ/mol, and that of ethylene is −137 kJ/mol. The higher exothermicity...

