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首页> 外文期刊>Journal of Electroanalytical Chemistry: An International Journal Devoted to All Aspects of Electrode Kinetics, Interfacial Structure, Properties of Electrolytes, Colloid and Biological Electrochemistry >A computer simulation model for the diffusion controlled nucleation and growth processes on electrode surfaces-a two-dimensional study
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A computer simulation model for the diffusion controlled nucleation and growth processes on electrode surfaces-a two-dimensional study

机译：电极表面扩散控制成核和生长过程的计算机模拟模型-二维研究

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摘要

A computer simulation model is presented to study the monolayer formation under conditions of diffusion controlled nucleation and growth in a linear electrode in contact with a bidimensional solution. The diffusion of the electroactive particles in the solution and on the electrode surface is described explicitly. This fact allows the study of the nucleation and growth phenomena without the need to impose analytical laws that would condition the behaviour of the system. The model is focused on the role of the diffusion process in the kinetics of the electrode surface coverage and in the spatial distribution of nuclei. Thus, no restrictions are imposed on the position where a nucleus may appear and on the overlap among growing nuclei. The temporal evolution of the number of nuclei and the rate of nuclear growth is analysed. The electrode surface coverage values yielded by the computer simulations differ by 5-20% from the Avrami theorem predictions due to a non-random distribution of nuclei on the electrode surface as the g(r) internuclear pair correlation functions indicate. The electrode coverage follows a non-poissonian probability distribution which has been characterized. The correlation found among the g(r) curves, the rate of nuclear growth and the nucleation probability values permit the non-Avrami behaviour to be interpreted in terms of the depletion of electroactive particles and the appearance of zones of reduced nucleation around every growing nucleus. A nuclear deficiency parameter is defined to quantify the reduced nucleation zones. Finally, the influence of the surface diffusion on the coverage properties is also studied.
机译：提出了一种计算机仿真模型，以研究与二维溶液接触的线性电极中扩散控制的成核和生长条件下的单层形成。明确描述了溶液中和电极表面上电活性颗粒的扩散。这一事实允许研究成核和生长现象，而无需强加限制系统行为的分析定律。该模型集中于扩散过程在电极表面覆盖动力学和原子核空间分布中的作用。因此，对可能出现核的位置以及正在生长的核之间的重叠没有施加任何限制。分析了核数目的时间演变和核生长速率。由计算机模拟得出的电极表面覆盖率值与Avrami定理预测相差5-20％，这是因为g（r）核对对相关函数表明电极表面上的原子核是非随机分布的。电极覆盖遵循已表征的非泊松概率分布。在g（r）曲线，核生长速率和成核概率值之间发现相关性，从而可以根据电活性颗粒的耗尽和每个生长核周围出现核减少区域的出现来解释非Avrami行为。 。定义核缺陷参数以量化减少的成核区。最后，还研究了表面扩散对覆盖性能的影响。

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