单个金属原子 (Ni,Pd,Pt) 固定在有缺陷的六角化上,用于氧化脱硫
Naixia Lv1, Hongshun Ran2, Jinrui Zhang2
1College of Biology and Chemistry, Minzu Normal University of Xingyi, Xingyi, 562400, P. R. China.
Physical chemistry chemical physics : PCCP
|January 3, 2024
概括
缺陷的六角化 (h-BN) 增强了氧化脱硫 (ODS) 单原子催化剂的稳定性. 和催化剂在有效地从燃料中去除硫方面表现有前途.
科学领域:
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
- 计算化学的计算化学
背景情况:
- 单原子催化剂 (SAC) 提供高活性和成本效益.
- 六角化 (h-BN) 是SAC的潜在支材料.
- 氧化脱硫 (ODS) 对于燃料净化至关重要.
研究的目的:
- 在有缺陷的h-BN上研究VIII组单原子催化剂 (Ni,Pd,Pt) 的稳定性.
- 在dibenzothiophene (DBT) 的ODS中评估这些SAC的催化性能.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 在完美和缺陷的h-BN表面上对单个金属原子的稳定性分析.
- 评估氧气激活和DBT氧化途径.
主要成果:
- 与完美的h-BN相比,有缺陷的h-BN显著提高了单个金属原子的稳定性.
- 在M/VN表面 (M=Ni,Pd,Pt) 观察到氧气激活到超氧状态.
- Pt/VB有效地激活了O2,而Ni/VN和Pt/VB显示了DBT氧化有前途的催化活性.
结论:
- 在有缺陷的h-BN上支持的单原子催化剂对于ODS是稳定且有效的.
- Ni/VN和Pt/VB被认为是工业ODS应用的有前途的候选者.
- 这项研究为有效的燃料脱硫的催化剂设计提供了宝贵的见解.
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