M2 Master Internship Available in ICGM, Montpellier (01/02/2022 - 31/07/2022)

The subject of Master Project

Single-atom alloys (SAAs) are emerging materials containing isolated metal atoms dispersed on host metal surfaces, exhibiting unique reactivity compared with the corresponding monometallic counterparts. However, the stability of the isolated atoms in the host metal has hardly been studied, although, metal segregation has been commonly observed in bimetallic systems exposed to the reactive gas [1].

In a recent work, DFT-based environmental surface segregation model was developed to map the stability of Pt singleatom dispersed in several host metal surfaces M (M = Ag, Au, Ni, Pd, Co, Rh, Ir, etc..) under various hydrogen gas pressures and temperatures. The results indicate a variety of behaviors depending on the nature and orientation of the host surface and on the applied conditions [2].

The aim of this Master project is to extend this study to other Pt-based alloy systems including host metallic surfaces in solid (Cu, Sn) and in liquid states (Ga). The objective is to predict and to analyze the stability and the electronic structure of these systems in presence of H2 and of binary and ternary gases to account for a more realistic catalytic media.

For this Master project, we are looking for a candidate motivated by the issues related to heterogeneous catalysis and having a background in material chemistry/science and theoretical chemistry.

The internship will take place over a period of 6 months in the Physics Chemistry Theory and Modeling department of the Institute Charles Gerhardt from Montpellier (ICGM https://www.icgm.fr). This multidisciplinary project is developing within the framework of a strong collaboration with chemists who are experts in the synthesis and characterization of materials (IC2MP, Poitiers) and physicists who are experts in environmental microscopy (MPQ, Paris Diderot) and benefits from the support of the national research agency (ANR).

Contact: Hazar GUESMI (hazar.guesmi@umontpellier.fr)

Institut Charles Gerhardt, CNRS UMR 5253 1919 route de Mende, campus du CNRS, 34095, Montpellier

References:

1. B. Zhu et al., J. Catal. 2013, 308, 272-281

2. Q. Wang et al., Appl. Surf. Sci. 2021, 548, 149217