A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Lutz, Jesse J.; Byrd, Jason N.; Lotrich, Victor F.; Jensen, Daniel S.; Zádor, Judit; Hubbard, Joshua A.

doi:10.1039/d1cp05268c

Title: A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Journal Article · Fri Mar 11 00:00:00 EST 2022 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d1cp05268c· OSTI ID:1888555

^[1]; Byrd, Jason N. ^[2]; Lotrich, Victor F. ^[2];

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
ENSCO, Inc., Melbourne, FL (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Depleted uranium hexafluoride (UF₆), a stockpiled byproduct of the nuclear fuel cycle, reacts readily with atmospheric humidity, but the mechanism is poorly understood. Here we compare several potential initiation steps at a consistent level of theory, generating underlying structures and vibrational modes using hybrid density functional theory (DFT) and computing relative energies of stationary points with double-hybrid (DH) DFT. A benchmark comparison is performed to assess the quality of DH-DFT data using reference energy differences obtained using a complete-basis-limit coupled-cluster (CC) composite method. The associated large-basis CC computations were enabled by a new general-purpose pseudopotential capability implemented as part of this work. Dispersion-corrected parameter-free DH-DFT methods, namely PBE0-DH-D3(BJ) and PBE-QIDH-D3(BJ), provided mean unsigned errors within chemical accuracy (1 kcal mol^-1) for a set of barrier heights corresponding to the most energetically favorable initiation steps. The hydrolysis mechanism is found to proceed via intermolecular hydrogen transfer within van der Waals complexes involving UF₆, UF₅OH, and UOF₄, in agreement with previous studies, followed by the formation of a previously unappreciated dihydroxide intermediate, UF₄(OH)₂. The dihydroxide is predicted to form under both kinetic and thermodynamic control, and, unlike the alternate pathway leading to the UO₂F₂ monomer, its reaction energy is exothermic, in agreement with observation. Finally, harmonic and anharmonic vibrational simulations are performed to reinterpret literature infrared spectroscopy in light of this newly identified species.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 1888555

Report Number(s):: SAND2022-3458J; 704440

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 24, Issue 16; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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