2023 Roadmap on molecular modelling of electrochemical energy materials
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Al metal is considered as an excellent anode material for metal-air fuel cells thanks to the advantages in terms of capacity and energy density. However, the anodic parasitic corrosion has brought great obstacles to the performance breakthrough of Al-air f ...
Hydrogen storage and utilization are the technologies to achieve carbon-neutral energy systems with renewable energy sources. Among the various materials that have been investigated, complex hydrides are a material exhibiting high gravimetric hydrogen dens ...
Hydrogen powered vehicles use high-pressure reservoirs from which the gas is transferred to the low-pressure fuel-cell via a classical pressure reduction valve. In these systems no expansion work is recovered and the question is addressed of the potential ...
The local physical properties - such as shape and flexibility - of the DNA double-helix is today widely believed to be influenced by nucleic acid sequence in a non-trivial way. Furthermore, there is strong evidence that these properties play a role in many ...
Hydrogen fuel cells are an essential component of hydrogen economy, which have been advocated as a major path towards the decarbonization of the energy sector. Within the two main types of low-temperature hydrogen fuel cells, anion-exchange membrane fuel c ...
Environment is assumed to play a negative role in quantum mechanics, destroying the coherence in a quantum system and, thus, randomly changing its state. However, for a quantum system that is initially in a degenerate ground state, the situation could be d ...
Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...
Catalyst layers in proton exchange membrane fuel cells consist of platinum-group-metal nanocatalysts supported on carbon aggregates, forming a porous structure through which an ionomer network percolates. The local structural character of these heterogeneo ...
Electrochemical conversion of CO2 to fuels and valuable products is one pathway to reduce CO2 emissions. Electrolyzers using gas diffusion electrodes (GDEs) show much higher current densities than aqueous phase electrolyzers, yet models for multi-physical ...
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...
