Study of SOFC Anode Carbon Deposition and Hydrogen Adsorption to Cell performance by Molecular Simulation

Abstract

Abstract This study delves into the mechanism of hydrogen adsorption and the impact of anode carbon deposition on the performance of solid oxide fuel cells (SOFCs). As a result, this article focuses on investigating methods to mitigate the adverse effects of carbon deposition in SOFCs through the utilization of molecular simulation techniques. Additionally, the article aims to explore the correlation between the hydrogen adsorption mechanism and cell performance, with the ultimate goal of enhancing SOFC efficiency. To accomplish these objectives, molecular simulations are employed to elucidate the reaction mechanism of carbon adsorption on the anode. This analysis also involves evaluating changes in diffusion coefficients under varying fuel mixtures and operating temperature. The findings reveal a noteworthy enhancement in the diffusion coefficient of mixed gases within the Au-doped Ni catalyst, showing an improvement of up to 45.46% at 973K. Furthermore, the electrical power generated by mixed gases in the Au-doped Ni catalyst at 973K demonstrates an increase of up to 12.06%.