石墨碳化物支持的Ni-Co双原子催化剂超出了Ni1(Co1) 单原子催化剂用于生产:密度函数理论研究研究
Yue He1, Furui Chen1, Gang Zhou1
1School of Science, Hubei University of Technology, Wuhan 430068, People's Republic of China. 995372896@qq.com.
Physical chemistry chemical physics : PCCP
|May 7, 2024
概括
双原子催化剂 (Ni-Co/gh-C3N4) 与单原子催化剂相比显示出增强的演变活性. 这项研究提出了一种新的设计策略,用于在2D材料中限制的少数原子催化剂.
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.
- 计算化学计算化学
背景情况:
- 单原子催化剂 (SAC) 提供高原子效率,但可能遭受不稳定性.
- 少数原子催化剂 (FAC) 通过合作效应提供了通过合作效应增强活动和稳定的机会.
- 石墨碳化物 (gh-C3N4) 由于其独特的电子和结构性质,是催化剂的有希望的支材料.
研究的目的:
- 在gh-C3N4上研究Ni-Co双原子催化剂 (Ni-Co/gh-C3N4) 和Ni单原子催化剂 (Ni1(Co1) /gh-C3N4) 的形成,结构和电子特性.
- 提出并验证"反向模具假设"用于设计被限制在gh-C3N4孔内的金属聚合物.
- 评估这些催化剂的演化反应 (HER) 性能,并将它们与进行比较.
主要方法:
- 密度函数理论 (DFT) 的计算被用来建模催化剂的结构和特性.
- "反向模具假设"被用来预测gh-C3N4矩阵内的金属原子的排列和稳定性.
- 进行了吸附和反应通路的计算,以评估HER的催化活性.
主要成果:
- 与单原子催化剂相比,成功设计了一种稳定的Ni-Co/gh-C3N4双原子催化剂,具有更多的活性位点和复杂的结构-活性关系.
- 在最佳条件下,Ni-Co/gh-C3N4催化剂表现出明显更高的演变活性,而不是Ni1(Co1) /gh-C3N4.
- 发现Ni-Co/gh-C3N4的催化活性在类似条件下与的催化活性相当.
结论:
- 拟议的"反向模具假设"为设计和合成在多孔材料内封闭的少数原子催化剂提供了一个简单而有效的策略.
- 支持gh-C3N4的双原子催化剂与单原子催化剂相比,具有优越的HER性能,突出显示了多原子活性位点的好处.
- 这项研究为开发高效生产的先进催化剂提供了一个有希望的途径.
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