RECONSTRUCTION OF PRESSURE–COMPOSITION–TEMPERATURE CURVES OFRNi5(R = La, Pr, Nd, and Sm) HYDROGEN STORAGE MATERIALS BY COMPUTER SIMULATION

RNi5-type metal hydride materials have been simulated by using a simple model. These materials have been thoroughly studied with respect to their physical and electrochemical performance. Examples of simulated P–C–T curves are drawn. The simulations demonstrate good agreement with the experimental data reported for various RNi5-type hydrogen storage materials. As expected, the plateau pressure increases with increasing temperatures. It also becomes more difficult to insert hydrogen atoms at higher temperatures, which is generally accepted to occur. Finally, limitations of the model are discussed and possible solutions to overcome these limitations are proposed.