Shedding Light on the Enigmatic TcO2 ⋅ xH2O Structure with Density Functional Theory and EXAFS Spectroscopy**

Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung

Beitragende

  • Augusto F. Oliveira - , Professur für Theoretische Chemie, Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Autor:in)
  • Agnieszka Kuc - , Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Autor:in)
  • Thomas Heine - , Professur für Theoretische Chemie, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Yonsei University (Autor:in)
  • Ulrich Abram - , Freie Universität (FU) Berlin (Autor:in)
  • Andreas C. Scheinost - , Helmholtz-Zentrum Dresden-Rossendorf (HZDR), European Synchrotron Radiation Facility (Autor:in)

Abstract

The β-emitting 99Tc isotope is a high-yield fission product in 235U and 239Pu nuclear reactors, raising special concern in nuclear waste management due to its long half-life and the high mobility of pertechnetate (TcO4−). Under the conditions of deep nuclear waste repositories, Tc is retained through biotic and abiotic reduction of TcO4− to compounds like amorphous TcO2 ⋅ xH2O precipitates. It is generally accepted that these precipitates have linear (Tc(μ-O)2(H2O)2)n chains, with trans H2O. Although corresponding Tc−Tc and Tc−O distances have been obtained from extended X-ray absorption fine structure (EXAFS) spectroscopy, this structure is largely based on analogy with other compounds. Here, we combine density-functional theory with EXAFS measurements of fresh and aged samples to show that, instead, TcO2 ⋅ xH2O forms zigzag chains that undergo a slow aging process whereby they combine to form longer chains and, later, a tridimensional structure that might lead to a new TcO2 polymorph.

Details

OriginalspracheEnglisch
Aufsatznummere202202235
FachzeitschriftChemistry - A European Journal
Jahrgang28
Ausgabenummer59
PublikationsstatusVeröffentlicht - 21 Okt. 2022
Peer-Review-StatusJa

Externe IDs

PubMed 36053144
ORCID /0000-0003-2379-6251/work/119547899
Scopus 85138599456

Schlagworte

ASJC Scopus Sachgebiete

  • Katalyse - chain structures, density functional calculations, EXAFS spectroscopy, nuclear waste management, technetium
  • Organische Chemie - chain structures, density functional calculations, EXAFS spectroscopy, nuclear waste management, technetium

Schlagwörter

  • chain structures, density functional calculations, EXAFS spectroscopy, nuclear waste management, technetium