Topological analysis of void space in phosphate frameworks: Assessing storage properties for the environmentally important guest molecules and ions: CO2, H2O, UO2, PuO2, U, Pu, Sr2+, Cs+, CH4, and H2

Cramer, Alisha J.; Cole, Jacqueline M.

doi:10.1021/acssuschemeng.6b00316

Title: Topological analysis of void space in phosphate frameworks: Assessing storage properties for the environmentally important guest molecules and ions: CO₂, H₂O, UO₂, PuO₂, U, Pu, Sr²⁺, Cs⁺, CH₄, and H₂

Journal Article · Mon Jun 27 00:00:00 EDT 2016 · ACS Sustainable Chemistry & Engineering

DOI:https://doi.org/10.1021/acssuschemeng.6b00316· OSTI ID:1333909

Cramer, Alisha J. ^[1]; Cole, Jacqueline M. ^[2]

Univ. of Cambridge (United Kingdom)
Univ. of Cambridge (United Kingdom); STFC Rutherford Appleton Lab., Harwell Science and Innovation Campus, Oxfordshire (United Kingdom); Argonne National Lab. (ANL), Argonne, IL (United States)

The entrapment of environmentally important materials to enable containment of polluting wastes from industry or energy production, storage of alternative fuels, or water sanitation, is of vital and immediate importance. Many of these materials are small molecules or ions that can be encapsulated via their adsorption into framework structures to create a host-guest complex. This is an ever-growing field of study and, as such, the search for more suitable porous materials for environmental applications is fundamental to progress. However, many industrial areas that require the use of adsorbents are fraught with practical challenges such as high temperatures, rapid gas expansion, radioactivity, or repetitive gas cycling, that the host material must withstand. Inorganic phosphates have a proven history of rigid structures, thermal stability, and are suspected to possess good resistance to radiation over geologic time scales. Furthermore, various experimental studies have established their ability to adsorb small molecules, such as water. In light of this, all known crystal structures of phosphate frameworks with meta- (P₃O₉) or ultra- (P₅O₁₄) stoichiometries are combined in a data-mining survey together with all theoretically possible structures of Ln_aP_bO_c (where a, b, c are any integer, and Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, or Tm) that are statistically likely to form. Topological patterns within these framework structures are used to assess their suitability for hosting a variety of small guest molecules or ions that are important for environmental applications: CO₂, H₂O, UO₂, PuO₂, U, Pu, Sr²⁺, Cs⁺, CH₄ and H₂. A range of viable phosphate-based host-guest complexes are identified from this data-mining and pattern-based structural analysis. Moreover, distinct topological preferences for hosting such guests are found, and metaphosphate stoichiometries are generally preferred over ultraphosphate configurations.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1333909

Journal Information:: ACS Sustainable Chemistry & Engineering, Vol. 4, Issue 8; ISSN 2168-0485

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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Title: Topological analysis of void space in phosphate frameworks: Assessing storage properties for the environmentally important guest molecules and ions: CO₂, H₂O, UO₂, PuO₂, U, Pu, Sr²⁺, Cs⁺, CH₄, and H₂