金属-氢系统的第一性原理计算研究进展

金属-氢系统的研究是材料领域中非常重要的一个研究方向,对其进行深入系统的研究对于解决氢脆问题、明确过渡金属催化氢机理、发展储氢材料及热氢处理技术都具有重要作用.为明确金属-氢相互作用的微观机理,本文综述了基于第一性原理的金属-氢系统的研究现状,阐述了氢对金属的晶体结构、电子结构、力学性质的影响及其氢在金属表面及内部的吸附、扩散行为, 指出了现有研究的局限性,并展望了未来第一性原理在金属-氢系统研究领域中的发展方向.     

Excess heat evolution from nanocomposite samples under exposure to hydrogen isotope gases

Anomalous heat effect by interaction of hydrogen isotope gas and metal nanocomposites supported by zirconia or by silica has been examined. Observed absorption and heat evolution at RT were not too large to be explained by some chemical processes. At elevated temperatures of 200–300 °C, most samples with binary metal nanocomposites produced excess power of 3–24 W lasting for up to several weeks. The excess power was observed not only in the D-Pd·Ni system but also in the HPd·Ni system and HCu·Ni system, while single-element nanoparticle samples produced no excess power. The Pd/Ni ratio is one of the keys to increase the excess power. The maximum phase-averaged excess heat energy exceeded 270 keV/D, and the integrated excess heat energy reached 100 MJ/mol-M or 90 MJ/mol-H. It is impossible to attribute the excess heat energy to any chemical reaction; it is possibly due to radiation-free nuclear process.