New Insight into Sorption Cycling Stability of Three Al-Based MOF Materials in Water Vapour.

Three porous aluminium benzene-1,3,5-tricarboxylates MIL-96(Al), MIL-100(Al) and MIL-110(Al) materials were studied for their hydrothermal stability. The 40-cycles water vapour sorption experiments for the three samples were performed by varying the temperature between 40 and 140 °C at 75% relative humidity to simulate working conditions for materials used in water sorption-based low-T heat storage and reallocation applications. The materials were characterized by powder X-ray diffraction, N physisorption, and Nuclear Magnetic Resonance and Infrared spectroscopies before and after the cycling tests.

Electronic and magnetic structure of bulk cobalt: the alpha, beta, and epsilon-phases from density functional theory calculations.

The geometric, electronic and magnetic properties of the three metallic cobalt phases: hcp(alpha), fcc(beta), and epsilon(epsilon) have been theoretically studied using periodic density functional calculations with generalized gradient approximation (GGA) and plane wave basis set. These results have been compared with those obtained with GGA+U approach which have shown a noticeable improvement with regard to experimental data. For instance, the cohesive energy values predicted by GGA are overestimated by approximately 25%, whereas GGA+U underestimate them by 14%-17%.