关于设计基于的双金属催化剂的第一原则研究,用于氧化糖转化为氧化醇的转化
Shedrack G Akpe1, Sun Hee Choi2, Hyung Chul Ham1,3
1Department of Chemistry and Chemical Engineering, Education and Research Center for Smart Energy and Materials, Inha University, Incheon, 22212, Republic of Korea. ham.hyungchul@inha.ac.kr.
Physical chemistry chemical physics : PCCP
|December 8, 2023
概括
这项研究使用计算方法来设计更好的基催化剂,用于将氧化转化为氧化. 某些双金属催化剂显示较低的能源障碍,提高生物质升级效率.
科学领域:
- 催化和生物质转化
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 有效地利用生物质对于可持续的化学品生产至关重要.
- 催化剂在生物质提升过程中发挥着关键作用.
- 为制药和食品行业开发有效的催化剂,将糖转化为糖醇是必不可少的.
研究的目的:
- 设计高效且具有成本效益的-双金属催化剂,用于氧化转化为氧化.
- 通过第一原则计算,研究各种Ni-双金属表面的催化活性和稳定性.
- 为了识别具有较低的动力障碍的催化剂,用于克西洛斯化中的速度决定性步骤.
主要方法:
- 使用第一原则计算和电子结构分析.
- 用过渡金属 (Ti,V,Cr,Fe,Co,Cu) 修饰的选Ni (111) 表面.
- 分析了酸化速率决定步骤 (RDS) 和过渡状态路径.
- 对选定的催化剂进行了稳定性分离试验.
主要成果:
- 识别了具有明显低于Ni的动力障碍的Ni-双金属催化剂 (111).
- 确定化在化环开放后在碳基碳中开始.
- 观察到不同的催化剂稳定性,Ni (111)/Cr/Ni的稳定性高于Ni (111)/Co.
结论:
- 尼-双金属催化剂的理论设计可以提高氧化物转化效率.
- 第一原则方法对于为生物质升级量量定制催化剂表面是有价值的.
- 这些发现为开发工业应用的先进催化剂提供了洞察力.
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