Ti-V-Nb-Cr alloys have been reported as potential candidates for hydrogen storage applications. Investigating the processes of absorption and desorption is paramount to understand properties these novel develop more efficient materials. In this work, we investigated absorption/desorption reactions (TiVNb)85Cr15 BCC multicomponent alloy by laboratory synchrotron X-ray diffraction, Pair Distribut...

Abstract Hydrogen adsorbed on a graphene electrode in contact with an aqueous solution is metastable state. Here, its desorption induced by small positive charge pulse was studied molecular dynamics tight binding method based density functional theory. The efficiency of the code allowed to follow trajectory desorbed particle detail. Desorption triggered oxygen atom water, which attracted surfac...

The effects of tungsten (W) additions (0, 0.1, 0.5 and 1 wt.%) on the hydrogen embrittlement behaviour of microalloyed steels were systematically investigated by means of slow strain rate tests on circumferentially notched cylindrical specimens, and the mechanism of hydrogen-induced embrittlement was discussed. W addition is found to increase the activation energy of hydrogen desorption. Micros...

It is shown that nanopores are formed during desorption of NH3 from Mg(NH3)6Cl2, which has been proposed as a hydrogen storage material. The system of nanopores facilitates the transport of desorbed ammonia away from the interior of large volumes of compacted storage material. DFT calculations show that there exists a continuous path from the initial Mg(NH3)6Cl2 material to MgCl2 that does not ...

Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degrees of freedom during the desorption process. The calculations show that part of the potential energy at the transition state to desorption is transferred to the silicon lattice. The deuterium molecules leave the surfa...