Interfacial Chemistry of Novel 2D materials in solvent water with ab initio methods.
The project will be realized inside the theory team of PASTEUR laboratory, UMR8640 at the
Ecole Normale Supérieure within PSL University.
The project will focus on the modelling of the interface between the borophene and water at
the quantum atomistic scale via Ab Initio Molecular Dynamics. The master student will learn
how to construct an interface cell with a liquid and perform dynamic runs. If time allows one
self-ion of water (hydronium or hydroxide) can be introduced in order to see whether the pH
conditions play any role on the surface reactivity of borophene.
Contact : Marie-Laure BOCQUET