选Janus-2H-WSSe与吸附过渡金属作为有效的催化剂,减少的反应反应
Huifang Wu1, Haifeng Zhang1, Linrui Zhao1
1Key Laboratory of Display Materials and Photoelectric Devices, Ministry of Education, Tianjin Key Laboratory for Photoelectric Materials and Devices, National Demonstration Center for Experimental Function Materials Education, School of Material Science and Engineering, Tianjin University of Technology, Tianjin, 300384, China.
电催化减反应 (NRR) 提供轻微的固定. 在WSSe单层上的Os,Re,Ir和Mo显示出作为高效率和低限制潜力的单原子催化剂的希望.
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:
- 电催化降解反应 (NRR) 是可持续氨合成的关键过程.
- 在环境条件下开发高效的NRR电催化剂仍然是一个重大挑战.
研究的目的:
- 研究在Janus 2H-WSSe单层上吸附过渡金属 (TM) 原子的结构稳定性和NRR催化活性.
- 为了确定有希望的单原子催化剂 (SACs) 以有效固定.
主要方法:
- 使用第一原理计算,研究了Janus 2H-WSSe上的29种过渡金属 (Sc-Hg).
- 基于限制潜力和法拉第效率的潜在SAC的选.
- 使用诸如 ΔG*NNH, ΔG*NH2, ΔG*N 和工作函数 (φ) 等描述符分析催化活性趋势.
主要成果:
- 六个TM@WSSe系统 (Os,Re,Ir,Mo) 被确定为具有低限制潜力 (-0.36到-0.73V) 和高法拉第效率 (>90.61%) 的有希望的SAC.
- 高的催化活性归因于TM原子和N2分子之间的d-轨道相互作用,促进N2激活和化.
- 具有 ΔG*N = -1.38 eV 和 φ = 6 的 TM@WSSe 系统表现出最佳的催化性能.
结论:
- 装饰着特定过渡金属的Janus 2H-WSSe单层是NRR中单原子催化剂的有效支.
- 调整吸附能量描述器 (ΔG*NH2或ΔG*NNH) 和工作功能对于优化NRR活动至关重要.
- 这项研究为设计用于固的先进电催化剂提供了宝贵的见解.
更多相关视频
08:40Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
10:44Preparation of Biomass-based Mesoporous Carbon with Higher Nitrogen-/Oxygen-chelating Adsorption for CuII Through Microwave Pre-Pyrolysis
Published on: February 12, 2019
相关概念视频
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
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...
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation
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.
Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
2° Amines to N-Nitrosamines: Reaction with NaNO2
Catalysis
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation
