成核
动力学蒙特卡罗方法
材料科学
电极
纳米颗粒
铜
电化学
密度泛函理论
化学工程
碳纤维
纳米技术
蒙特卡罗方法
化学
物理化学
冶金
复合材料
计算化学
复合数
统计
数学
有机化学
工程类
作者
Qiang Ma,Chaowei Mao,Hui Shi,Zhenqian Chen,Hong Zhang,Huaneng Su,Qian Xu
标识
DOI:10.1149/1945-7111/ad06e9
摘要
Electrodeposition is often used to load catalysts onto electrode surfaces to enhance their electrochemical activity, thereby improving the performance of redox flow batteries. The kinetic Monte Carlo (KMC) method was used to successfully simulate the nucleation and growth of nanoparticles during the electrodeposition process. However, the reliability of KMC simulation results is closely related to the atomic kinetic parameters derived from quantum-scale calculations. Meanwhile, the electrochemical reaction behaviors during electrodeposition rely on the mass transport of electroactive ions near the electrode surface. To address these issues, density functional theory (DFT) was introduced to obtain the energy barriers required in the calculation of KMC. Simultaneously, the finite difference (FD) method was integrated into the KMC algorithm to provide the transient concentration distribution of the diffusion layer near the electrode surface. This DFT-based FD-KMC method was used to simulate the early stage of electrodeposition of copper (Cu) nanoparticles on carbon electrode surfaces and investigate the effects of bulk concentration and applied potential on the characteristics of deposition morphology of Cu nanoparticles. Additionally, carbon electrode surfaces with different defect site numbers were generated to reveal the influence of surface defect sites on the morphology of the deposited Cu nanoparticles during electrodeposition process.
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