One of the most serious problems of mankind is global warming. Despite all the efforts to raise awareness in society and implement politics related to atmospheric pollution and emission of greenhouse gases, CO2 values continue to increase [1]. 35% of this amount is due to electricity production while 32% comes from to transports. It is estimated that the world energy consumption will double by 2050 [2].

With the aim of reducing the environmental impact of transport, some countries intend to regulate the fabrication of new vehicles. The toxic trash generation is trying to be prohibited. The reduction in the weight of the vehicles is another alternative to avoid excessive CO2 emanations. Also, the replacement of traditional carbon based fuels by alternative clean energies, such as hydrogen, is pursued. However, the use of H2 is complex because of its low energy density and its flammability. A promising option is to store hydrogen in novel materials.

Mg seems to be the key to improve the vehicle technology. With a weight of only 24 kg/mol, it is the lightest structural metal, and its abundance makes it a sustainable resource [3]. However, due to its low corrosion resistant and limited ductility, several alloys have been developed to improve its mechanical properties.

For hydrogen storage, magnesium hydride has low cost and possesses a reasonably high gravimetric and volumetric hydrogen storage capacity [4]. However, MgH2 also has a high enthalpy of decomposition resulting in desorption temperatures too high for most practical applications [5]. For this reason, nanomaterials and novel alloys are proposed as well to improve Mg performance.

In this work, new lightweight materials for automotive applications are studied by means of computer simulations. The prediction of materials using computer simulations represents a powerful way to save time, effort and money from industry. After a hypothetical material is demonstrated to be suitable, experimental effort will be put through to try to synthesize it.

[1] http://www.eia.gov

[2] C. Frei, et al., World Energy Scenarios: Composing Energy Futures to 2050 - World Energy Council: Project Partner Paul Scherrer Institute (PSI), Switzerland, 2013

[3] Y. Sun, C. Shen, Q. Lai, W. Liu, Da-Wei Wang, Kondo-Francois Aguey-Zinsou - Energy Storage Materials 10 (2018) 168

[4] L. Schlapbach, A. Züttel - Nature 414 (2001) 353

[5] J.-C. Crivello, B. Dam, et.al - App. Phys. A 122 (2016) 97