SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 66: Poster Session V: 2D Materials: Electronic structure, excitations, etc. I

O 66.9: Poster

Mittwoch, 3. März 2021, 10:30–12:30, P

The role of surface termination in the electronic, magnetic and catalytic properties of hematene: a computational study — •Mahdi Ghorbani-Asl, Yidan Wei, and Arkady V. Krasheninnikov — Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01314 Dresden, Germany.

Very recently, a new class of non-van der Waals 2D materials including hematene have been successfully exfoliated from their non-layered crystal counterparts.[1] Using density functional calculations, we have systematically studied the stability, electronic and magnetic properties of 2D α-Fe₂O₃ nanosheets and their functionalized derivatives.[2] Our results show that not only that different surface passivation with hydrogen on hydroxyl groups may exist but also passivation with the former group significantly facilitates the stability of material under ambient conditions. The hydrogenated sheets are found to be a half-metal, whereas the fully hydroxylated sheets are antiferromagnetic semiconductors. We show that the reduced dimensionality and defects on the hematene surface can also enhance the catalytic activity of the material for the oxygen evolution reaction.[3]

[1] A. Puthirath Balan, S. Radhakrishnan, C. F. Woellner, et al. Nat. Nanotechnol. 13, 602 (2018).

[2] Y. Wei, M. Ghorbani-Asl, and A. V. Krasheninnikov, J. Phys. Chem. C 124, 22784 (2020).

[3] B. Mohanty, Y. Wei, M. Ghorbani-Asl, A.V. Krasheninnikov, et. al, J. Mater. Chem. A 8, 6709 (2020).