Scientific Highlights from Research Division "Scientific Computing, Theory and Data" (SCD)
A large consortium of scientists, coordinated by PSI researchers in the LMS laboratory, led the most comprehensive verification effort so far on computer codes for materials simulations, providing their colleagues with a reference dataset and a set of guidelines for assessing and improving existing and future codes.
Cobalt-free layered perovskites RBaCuFeO5+d (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
Co oxides with perovskite-related structure are particularly promising, cost-effective OER catalysts. However, the increasing Co demand by the battery industry is pushing the search for Co-free alternatives. Here we investigate the potential of the Co-free layered perovskite family RBaCuFeO5+δ (R = 4f lanthanide), where we identify the critical structural and electronic variables leading to high OER catalytical performance. The employed methodology, based in the use of advanced neutron and X-ray synchrotron techniques combined with ab initio DFT calculations allowed to reveal LaBaCuFeO5+δ as new, promising Co-free electroctalyst. Moreover, we could show that this material can be industrially produced in nanocrystalline form. We believe that the reported results and methodology may contribute to the implementation of new technologies aimed to generate energy with lower carbon emissions, and can also inspire the scientific community in their search of other Co-free materials with good OER electrocatalytical properties.
Saharan dust storms played havoc with weather predictions. Invertible neural networks to retrieve aerosol properties from light scattering data may help.
Andreas Wallraff talks about moving in, refrigerators and measuring the first superconducting qubit at the ETHZ-PSI Quantum Computing hub.
A research consortium has deciphered the mechanism of CCR5 receptor activation, providing insights for the development of CCR5 drug antagonists for AIDS, cancer, and inflammatory diseases.
CeRh2As2, a nonsymmorphic heavy fermion material, was recently reported to host a remarkable temperature versus z-axis magnetic-field phase diagram with two superconducting phases. In this material, the two inequivalent Ce sites per unit cell, related by inversion symmetry, introduce a sublattice structure corresponding to an extra internal degree of freedom. In this work, we propose a classification of the possible superconducting states in CeRh2As2 from the two Ce-sites' perspective.
In our bodies, G protein-coupled receptors mediate countless processes. PSI researcher Ramon Guixà talks about how he brings those receptor molecules to life on the computer screen.
PSI researchers have shown how faster and better defined quantum bits can be created. The central elements are magnetic atoms from the class of so-called rare-earth metals, selectively implanted into the crystal lattice of a material.
The prestigious Fellow Award “Fellow of The Combustion Institute” was allotted to Dr. Mantzaras for “Pioneering Experimental and Modeling Research in Hetero-/Homogeneous and Catalytic Combustion”. The combustion activities at LSM emphasize on non-intrusive laser-based measurements in a high-pressure optically accessible catalytic reactor, while the modeling activities encompass advanced multidimensional numerical simulations and theoretical work based on activation energy asymptotics.