Energetics and Structure of Ag–Water Clusters Formed in Mordenite

Rimsza, Jessica M.; Chapman, Karena W.; Nenoff, Tina M.

doi:10.1021/acs.jpcc.9b08983

Title: Energetics and Structure of Ag–Water Clusters Formed in Mordenite

Journal Article · 17 February 2020 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.9b08983 · OSTI ID:1616408

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Stony Brook University
Stony Brook Univ., NY (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Zeolite-supported Ag⁰ clusters have broad applications from catalysis to medicine, necessitating a mechanistic understanding of the formation of Ag⁰ clusters in situ. Density functional theory (DFT) simulations have been performed on silver, water, and silver–water clusters in silica mordenite (Si-MOR), to identify the role of the confinement on the structure and energetics of Ag⁰ cluster formation. The most favorable binding energy in the 12-membered ring (MR) pore of the Si-MOR is a 10–15-atom Ag⁰ cluster. Computational pair distribution function (PDF) data indicates that the Ag⁰ and Ag⁰–H₂O clusters formed in vacuum versus in Si-MOR exhibit structural differences. Additionally, when the Ag⁰ cluster is confined, the density decreases and the surface area increases, hypothesized to be due to the limiting geometry of the 12-MR main channel. An energetic drive toward formation of larger Ag⁰ clusters was also identified, with hydrated silver atoms generating higher energy structures. In conclusion, this work identifies mechanistic and structural insight into the role of nanoconfinement on formation of Ag⁰ clusters in mordenite.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). A Next Generation Synthesis Center (GENESIS); Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Stony Brook Univ., NY (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC04-94AL85000; NA0003525; SC0012577; SC0019212

OSTI ID:: 1616408

Report Number(s):: SAND--2020-4276J

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 8 Vol. 124; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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