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钼磷基单/双原子催化剂对析氢反应的影响:基本原理
International Journal of Hydrogen Energy
(
IF
8.1
)
Pub Date : 2023-07-28
, DOI:
10.1016/j.ijhydene.2023.07.119
Yanshuai Li
,
Shizhi Dong
,
Xudong Hu
,
Wenjing Hou
,
Jinyu Zhang
,
Xing Zhang
,
Hongyu Hu
,
Wenlong Shang
,
Chun Wu
,
Hewei Zhao
在绿色能源方面,研究原子催化剂的载流子稳定性和析氢反应活性至关重要。在 MoP 的 (111) 和 (101) 表面上,我们研究了单原子和双原子相互作用如何影响 HER 活性。结果表明,Ru/Ni@MoP(111)催化剂在水解过程中的能垒和析氢自由能分别为0.012 eV和0.129 eV 。相比之下,Pt/Ni@MoP(101) 只需吸收 0.087 eV 的能量即可产生 OH* 和 H*,这表明硅藻可以有效地提高催化剂表面的活性。此外,局域表面等离子体贵金属可以引发共振效应,这有利于双原子催化剂。Ni总体上具有良好的HER活性,可以显着降低贵金属的价格。同质性表明,MoP 稳定表面具有出色的析氢活性和良好的载体功能。该研究揭示了催化剂构效关系,为拓展新型电催化剂体系和多原子负载的协同规律提供了研究基础。
"点击查看英文标题和摘要"
Effect of molybdenum phosphorus-based single/double-atom catalysts on hydrogen evolution reaction: First principles
In terms of green energy, it is critical to investigate the carrier stability and hydrogen evolution reaction activity of atomic catalysts. On the (111) and (101) surfaces of MoP, we investigate how single and double atom interactions affect HER activity. According to the results, the Ru/Ni@MoP(111) catalyst's energy barrier and hydrogen evolution free energy are 0.012 eV and 0.129 eV, respectively, during hydrolysis. In contrast, Pt/Ni@MoP(101) requires only 0.087 eV energy to absorb in order to produce OH∗ and H∗, demonstrating how effectively the diatom can increase the activity of the catalyst surface. Additionally, the localized surface plasmon resonance effect, which benefits double-atom catalysts, can be induced by precious metals. Ni has good HER activity in general, which can significantly lower the price of precious metals. Homoplastically, it is demonstrated that the MoP stable surface has outstanding hydrogen evolution activity and functions well as a carrier. A research foundation for expanding the synergistic law of the novel electrocatalyst system and multi-atomic loads is provided by the study's revelation of the structure-activity link of catalysts.
更新日期:2023-07-29