The Power of Stress—A DFT Approach to Mitigate Fuel Cells Poisoning

Fuel cells are a promising alternative to traditional power sources due to their high efficiency and low environmental impact. However, the problem of carbon monoxide (CO) poisoning remains a significant challenge for fuel cell technology. In this study, we propose to use density functional theory (DFT) calculations to investigate the effects of stress on the electrodes to mitigate the adsorption of CO on its surface. We will employ DFT simulations to study the changes in the metal's electronic and structural properties under different stress and CO concentration levels. By analyzing the combined effects of stress and CO on the metal, we will identify optimal stress levels for mitigating CO poisoning and provide insights into the underlying mechanisms.