DJAFARI-ROUHANI , Mehdi

This paper investigates the thermochemistry of the heterogeneous Al/CuO thermite reaction through density functional theory calculations. We examine the interactions of atomic Al, Cu, O, as well as O2, AlO, Al2O, AlO2, Al2O2 molecular species, with Al(111), Cu(111), and Al2O3 (γ and amorphous) surfaces, all of which being condensed phase...

Hydrogen and its interaction with metal oxide surfaces is of major importance for a wide range of research and applied fields spanning from catalysis, energy storage, microelectronics, to metallurgy. This paper reviews state of the art of first principles calculations on the well-known ruthenium oxide (RuO2) surface in its (110) orientation and...

National audience

Nanolaminated materials made of nanometer-thick layers are nowadays facing the technological challenge of mastering interfacial layers, inevitably formed during technological fabrication processes. At these dimensions, interfacial layers become preponderant and play a determining role on the macroscopic properties of designed materials. In...

Sputter-deposited Al/CuO multilayers capable of highly energetic reactions have been the subject of intense studies for tunable initiation and actuation. Designing high performance Al/CuO-based initiator devices definitively requires reliable prediction of their ignition and reaction kinetics including self-heating or aging as a function of...

The ignition of Al/CuO multilayered material is studied experimentally to explore the effect of heating surface area, layering and film thickness on the ignition characteristics and reaction performances. After the description of the micro-initiator devices and ignition conditions, we show that the heating surface area has to be properly...

International audience

National audience

With its huge pseudocapacitance and excellent stability, ruthenium dioxide (RuO2) is considered to be one of the best electrode materials for supercapacitors. However, such properties are only obtained with hydrous RuO2 in an amorphous phase, limiting the range of possible deposition techniques. Herein we report a detailed understanding of...

Deposition of Al onto ZnO surfaces is important for metal/insulator contacts in microelectronics and photovoltaic devices, and also for nano-energetic materials; yet there have not been fundamental studies of these interfaces, in particular those involving the polar faces of ZnO. Density Functional calculations and Low Energy Ion Scattering...

The development of an efficient photocatalyst capable of producing enough hydrogen for applications in everyday life under direct sunlight exposure is still challenging. In this work, a new concept for a three-dimensional microstructured photocatalyst is proposed, in which a standard deep-reactive ion etching process allows for the...

DNA immobilization on surfaces is crucial to a number of applications. However, detailed understanding of DNA/surface chemistry remains poorly documented, especially on oxide surfaces, due to the complexity of such large molecules. This work focuses on a simpler molecule, 2-deoxythymidine-5-monophosphate (dTMP), which contains all the chemical...