Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

Author:

Ugartemendia Andoni12ORCID,Casademont-Reig Irene3ORCID,Zhao Lili4ORCID,Zhang Zuxian4,Frenking Gernot245ORCID,Ugalde Jesus M.12,Garcia-Lekue Aran46,Jimenez-Izal Elisa12ORCID

Affiliation:

1. Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia Saila, Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU), M. de Lardizabal Pasealekua 3, Donostia, Euskadi, Spain

2. Donostia International Physics Center (DIPC), Manuel de Lardizabal Pasealekua 3, Donostia, Euskadi, Spain

3. Department of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Brussels, Belgium

4. Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, Nanjing 211816, China

5. Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, D-35043 Marburg, Germany

6. IKERBASQUE, Basque Foundation for Science, Euskadi, Bilbao, Spain

Abstract

The recently observed tricoordinated oxygen embedded in graphene is theoretically explored. Using a variety of state-of-the-art methods the factors influencing the stabilization of trivalent oxygen are deciphered.

Funder

Federación Española de Enfermedades Raras

Agencia Estatal de Investigación

Horizon 2020 Framework Programme

Ikerbasque, Basque Foundation for Science

Donostia International Physics Center

Barcelona Supercomputing Center

Eusko Jaurlaritza

Ministerio de Ciencia e Innovacion

Publisher

Royal Society of Chemistry (RSC)

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