Elucidating hydrogen isotope transport mechanisms in proton-conducting ceramics with trapping effects using TMAP8

Hydrogen isotopes are crucial in applications like fuel cells, hydrogen production, and fusion energy. Proton-conducting ceramics (PCCs) show great potential for hydrogen separation and extraction in these applications. In this study, we propose a new model for hydrogen isotope transport in PCC materials, specifically BaZr_0.9Y_0.1O_2.95 (BZY), in both dry and wet environments. The modeling advances beyond previous efforts by explicitly incorporating diffusion, trapping, and surface reactions (dissociation and recombination). The strong agreement with deuterium transport measurements in both dry and wet environments demonstrate how this model captures hydrogen isotope behavior and provides new insights into the mechanisms governing hydrogen isotope transport in PCC materials, accelerating the PCC manufacturing and usage for hydrogen separation and extraction. The work is implemented using tritium migration analysis program, version 8 (TMAP8), an open-source application developed to model and predict hydrogen isotope transport, enabling broad application across fuel cells, hydrogen production, and fusion energy technologies.