A density functional theory exchange-correlation functional for the exploration of reaction mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts at such a functional, this improved accuracy does not come at the expense of equilibrium properties. This makes it a genera...

A relatively simple model, the associate species model, is being applied to nuclear waste glass compositions in order to accurately predict behavior and thermodynamic activities in the material. In the model, the glass is treated as a supercooled liquid, with the liquid species allowed to exist below their melting point. The approach requires an initial assembly of binary and ternary oxide liqu...

A novel C-Ni-SiC composite using sawtooth-like SiC as support and carbon as modified material was prepared by hydrothermal synthesis and thermochemical pyrolysis. As a supercapacitor electrode, it exhibits very high specific capacitance (1780 F g(-1)) and excellent cycling performance (>96% for 2500 cycles).

Low-temperature heat capacities from 5 to 350 K by adiabatic calorimetry and high-temperature enthalpy increments above 450 K by drop calorimetry of high-purity Sr(OH), and /I-Ba(OH), have been measured. From the results, smoothed thermochemical and thermophysical functions of the two compounds have been tabulated at selected temperatures.

Thermochemical water and carbon dioxide splitting with concentrated solar energy is a technology for converting renewable solar energy into liquid hydrocarbon fuels as an alternative to fossil fuels, which are dominating in today's energy mix. For the conversion reaction to be efficient, special redox materials are necessary to perform the necessary chemical reactions in a thermochemical cycle....