Vodeb Ožbej, Farinazzo Bergamo Dias Martins Pedro, Strmčnik Dušan, Hodnik Nejc, Gaberšček Miran
Department of Materials Chemistry, National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia.
Jozef Stefan International Postgraduate School, Jamova cesta 39, 1000 Ljubljana, Slovenia.
ACS Electrochem. 2025 Apr 15;1(8):1540-1544. doi: 10.1021/acselectrochem.4c00218. eCollection 2025 Aug 7.
The use of simulation and various forms of data analysis is becoming more frequent in all areas of electrochemistry. To support this, we have created ElectroKitty, a Python package that can simulate complex reaction pathways. Since experimental data often exhibits non-idealities with adsorbed species, we have programmed ElectroKitty to incorporate such corrections. To demonstrate the versatility of our package we selected four common reaction pathways and validated it against an established simulator. We also demonstrate the Frumkin isotherm and how ElectroKitty can reproduce it. In addition, to demonstrate the more advanced features of our package, we used ElectroKitty to simulate OH adsorption on a Pt(111) surface using a straightforward model.
在电化学的各个领域,模拟和各种形式的数据分析的应用正变得越来越频繁。为了支持这一点,我们创建了ElectroKitty,这是一个可以模拟复杂反应路径的Python软件包。由于实验数据常常显示出吸附物种的非理想性,我们已对ElectroKitty进行编程以纳入此类校正。为了展示我们软件包的多功能性,我们选择了四条常见的反应路径,并将其与一个已有的模拟器进行验证。我们还展示了弗鲁姆金等温线以及ElectroKitty如何能够重现它。此外,为了展示我们软件包更高级的功能,我们使用ElectroKitty通过一个简单的模型来模拟OH在Pt(111)表面的吸附。