相关实验视频

Updated: Sep 13, 2025

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

Synthesis 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

一个密度函数理论研究的过渡金属加载在作为有效的电催化剂的氧减少反应和氧演变反应的密度函数理论研究

Zhujun Li¹, Ting Yao¹, Yuhui Cai¹

¹State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, China; Center for Computational Chemistry and Molecular Simulation, College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, China.

Journal of colloid and interface science

|August 1, 2025

概括

这项研究探讨了在抗氧烯上的过渡金属作为氧降解 (ORR) 和氧演化 (OER) 的双功能电催化剂. I-Pd-Sb显示出优异的双功能活性,为单原子催化剂提供理论指导.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
计算化学计算化学

背景情况:

高效的双功能电催化剂对于能量转换和储存至关重要.
氧降解反应 (ORR) 和氧演化反应 (OER) 催化剂是燃料电池和水电解仪等技术的关键组成部分.

研究的目的:

系统地研究过渡金属载荷抗 (I/II-TM-Sb) 作为ORR/OER双功能电催化剂.
为了确定特定的I/II-TM-Sb配置,在两种反应中都具有优越的催化活性.
为控制催化性能的电子结构和吸附机制提供理论见解.

主要方法:

密度函数理论 (DFT) 的计算被用来研究一系列的过渡金属 (Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Re, Os, Ir, Pt, Au) 在上.
计算的重点是确定ORR和OER活动,包括超潜在值.
进行了电子结构分析,以了解影响催化行为的因素.

主要成果:

I-Ag-Sb,II-Pt-Sb和II-Pd-Sb表现出优异的ORR活性,具有较低的超电位 (0.41-0.43 V).
I-Pd-Sb表现出最佳的OER性能,其超电位为0.38V.
I-Pd-Sb 显示出异常的双功能催化活性,其潜在间隙为 0.92 V.

结论:

支持抗原的单原子催化剂,特别是I-Pd-Sb,显示出作为ORR和OER的高效双功能电催化剂的显著前景.
电子结构和中间吸附行为是决定催化效率的关键因素.
这项研究为能源应用先进的基于Sb的单原子催化剂的合理设计提供了有价值的理论指导.

关键词:

抗氧化物是一种抗氧化物.密度函数理论密度函数理论氧的演化反应反应的反应.氧降解反应是氧降解反应.

更多相关视频

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Published on: April 10, 2018

Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles

Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles

Published on: November 27, 2015

相关概念视频

Properties of Transition Metals

Properties of Transition Metals

Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.