MARVEL DFT calculations underpin theoretical work on novel water-splitting catalyst

EPFL chemists have developed a new iron-nickel oxide catalyst for water splitting, the reaction that produces hydrogen fuel. The patent-pending catalyst shows significantly higher activity in the oxygen-evolution part of reaction than conventional nickel iron oxide catalysts. The work, now published in ACS Central Science, was supported by the density functional theory (DFT) computations of NCCR MARVEL's Clémence Corminboeuf and her postdoctoral student Michael Busch: their work underpinned the possible theoretical explanations.

MARVEL labs develop a machine learning model for the electron density

NCCR MARVEL’s Michele Ceriotti and Clemence Corminboeuf have joined forces to develop an innovative machine learning model for the electron density. Knowledge of a system’s electron density gives access in principle to all its ground state properties. However, the computations needed to determine the electronic structure from first principles remain costly. A machine learning approach promises to lighten this computational burden significantly.

Researchers discover self-healing catalyst for potential large-scale use in safe hydrogen production and storage

Researchers working within NCCR MARVEL have discovered a self-healing catalyst that can be used to release hydrogen through the hydrolytic dehydrogenation of ammonia borane. The catalyst, SION-X, is based on the abundant mineral Jacquesdietrichite, is sustainable, air stable and can be easily regenerated, stored and handled. These characteristics mean that it may offer significant advantages over existing catalysts used in the production of the clean and renewable energy carrier hydrogen. The research has been published in the Journal of Materials Chemistry A. 

New biologically derived metal-organic framework mimics DNA

EPFL chemical engineers led by Kyriakos Stylianou, experimental group leader in MARVEL Design and Discovery Project 4, have synthesized a biologically-derived metal-organic framework on which the hydrogen bonding that forms the DNA double helix can be mimicked and studied like never before. The paper, Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor, has been published in Nature Communications.

MARVEL researchers introduce a novel heat transport theory in quest for more efficient thermoelectrics

MARVEL researchers have developed a novel microscopic theory that is able to describe heat transport in very general ways, and applies equally well to ordered or disordered materials such as crystals or glasses and to anything in between. This is not only a significant first—no transport equation has been able so far to account simultaneously for these two regimes—it also shows, surprisingly, that heat can tunnel, quantum-mechanically, rather than diffuse away, like an atomic vibration. The new equation will also allow the accurate prediction of the performance of thermoelectric materials for the first time. With ultralow, glass-like, thermal conductivity, such materials are one of the holy grails of energy research: they can turn heat into electricity or use electricity for cooling without needing to resort to pumps and environmentally harmful gases. The article was published in Nature Physics.

NCCR MARVEL / CECAM team win EPFL Open Science Fund award

A team made up of Giovanni Pizzi from NCCR MARVEL and Sara Bonella and Ignacio Pagonabarraga from the Centre Européen de Calcul Atomique et Moléculaire (CECAM) won an EPFL Open Science Fund to build an open, collaborative online hub to host simulation and data-analysis tools. The project — called OSSCAR (Open Software Services for Classrooms and Research) — will effectively create an open-science environment that offers software tools as easy-to-use services requiring little or no setup time. 

MARVEL Director Marzari named to Senior Editorial Board of Nature's Scientific Data publication

NCCR MARVEL's director Nicola Marzari has been named to the Senior Editoral Board of Nature's Scientific Data publication. 

NCCR MARVEL acknowledges International Women's Day 2019

International Women's Day on March 8, is a day of celebration, acknowledging the social, economic, cultural, political and scientific achievements of women. It is also a day of strikes and activism, serving to highlight deficiencies that still exist and to demand the progress that must still be achieved in advocating and ensuring the rights of women and accelerating better gender balance in all areas of life. 

CCMX-MARVEL Materials Science Day 2019

NCCR MARVEL and CCMX, the Competence Centre for Materials Science and Technology, are co-organizing their third Materials Science Day where both experimental and modeling approaches will be addressed. The morning will be dedicated to MARVEL projects related to Materials for Energy, including modeling and first experimental validation. During the afternoon, we will present progress with ongoing CCMX Materials Challenges. Participants from industry and academia are welcome to discover new projects, make new contacts and initiate collaborations.