Two-Dimensional Functionalized Germananes as Photoelectrocatalysts

Siowwoon Ng, Jiri Sturala, Jan Vyskocil, Petr Lazar, Jana Martincova, Jan Plutnar, Martin Pumera

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Abstract

Succeeding graphene, monoelemental two-dimensional (2D) materials such as germanene and silicene, coined as "Xenes", have attracted vast scientific and technological interests. Adding covalently bonded hydrogen on both sides of germanene leads to germanane (i.e., hydrogen-terminated germanene, GeH). Further, the covalent functionalization of germanane allows the tuning of its physical and chemical properties. Diverse variants of germananes have been synthesized, but current research is primarily focused on their fundamental properties. As a case in point, their applications as photo- and electrocatalysts in the field of modern energy conversion have not been explored. Here, we prepare 2D germanene-based materials, specifically germanane and germananes functionalized by various alkyl chains with different terminal groups - germanane with methyl, propyl, hydroxypropyl, and 2-(methoxycarbonyl)ethyl - and investigate their structural, morphological, optical, electronic, and electrochemical properties. The bond geometries of the functionalized structures, their formation energies, and band gap values are investigated by density functional theory calculations. The functionalized germananes are tested as photoelectrocatalysts in the hydrogen evolution reaction (HER) and photo-oxidation of water. The performance of the germananes is influenced by the functionalized groups, where the germanane with -CH2CH2CH2OH termination records the lowest HER overpotentials and with -H termination reaches the highest photocurrent densities for water oxidation over the entire visible spectral region. These positive findings serve as an overview of organic functionalization of 2D germananes that can be expanded to other "Xanes"for targeted tuning of the optical and electronic properties for photo- and electrochemical energy conversion applications.

Original languageEnglish
Pages (from-to)11681-11693
Number of pages13
JournalACS Nano
Volume15
Issue number7
DOIs
Publication statusPublished - 2021 Jul 27

Bibliographical note

Funding Information:
The authors are grateful for the financial support by the Grant Agency of the Czech Republic (GACR). M.P. acknowledges GACR EXPRO: 19-26896X, and J.S. acknowledges GACR: 19-17593Y. P.L. gratefully acknowledges financial support from the Operational Programme Research, Development and Education—European Regional Development Fund via the Ministry of Education, Youth and Sports of the Czech Republic (MEYS CR, grant no. CZ.02.1.01/0.0/0.0/16_019/0000754). J.M. acknowledges the support of Internal Student Grant Agency of the Palacký University in Olomouc, Czech Republic (IGA_PrF_2020_022). CzechNanoLab project LM2018110 funded by MEYS CR is acknowledged for part of the materials characterizations at CEITEC Nano Research Infrastructure.

Publisher Copyright:
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All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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