Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 31: Solid-Liquid Interfaces 3: Reactions and Electrochemistry

O 31.7: Vortrag

Dienstag, 6. September 2022, 12:15–12:30, S054

Two-Dimensional 2D Materials interfacing liquid water : the new frontier from ab initio simulations — Benoit Grosjean¹, Felix Mouhat¹, Rodolphe Vuilleumier¹, Francois-Xavier Coudert², and •Marie-Laure Bocquet¹ — ¹Ecole Normale Supérieure, PSL university and CNRS, Paris, France — ²Chimie Paris Tech, PSL university and CNRS, Paris, France

In spite of their computational cost, quantum dynamic insights open unprecedented avenues for the use of 2D materials for nanofluidics. In this talk, I will report on our recent theoretical findings on 2D materials like G (graphene), BN (boron nitride) and GO (graphene oxide) by means of Ab Initio Molecular Dynamics (AIMD) and their implications to rationalize their peculiar fluid transport and filtration properties. We demonstrate that the charging of pristine ideal 2D materials in aqueous conditions originate from the hydroxide anion and is crucially dependent of the electronic structure of the 2D layers ranging from chemisorption to physisorption. [1] We could pioneer the concept of static versus mobile extrinsic charges on prototypical 2D materials that have a huge impact on electro-kinetic transport.[2] We also predict that the water reactivity is further enhanced on hydrid sheets like planar G-BN heterostructure [3]. Finally, we explore the properties of various GO models in neutral water and we unveil several chemical processes [4].

[1] Nat. Comm. 10, 1656 (2019). [2] J. Chem. Phys. 156, 044703 (2022). [3] Phys. Chem. Chem. Phys. 22, 10710 (2020). [4] Nat. Comm. 11, 1566 (2020).