Effect of water frustration on water oxidation catalysis in the nanoconfined interlayers of layered manganese oxides birnessite and buserite

Bhullar, Ravneet K.; Zdilla, Michael John; Klein, Michael L.; Remsing, Richard C.

doi:10.1039/d0ta09635k

Effect of water frustration on water oxidation catalysis in the nanoconfined interlayers of layered manganese oxides birnessite and buserite

Journal Article · Tue Feb 09 00:00:00 EST 2021 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/d0ta09635k· OSTI ID:1765589

Bhullar, Ravneet K. ^[1]; Zdilla, Michael John ^[2]; Klein, Michael L. ^[2]; Remsing, Richard C. ^[3]

Temple Univ., Philadelphia, PA (United States); Temple University
Temple Univ., Philadelphia, PA (United States)
Rutgers Univ., Piscataway, NJ (United States)

The role of geometric frustration of water molecules on the rate of water oxidation in the nanoconfined interlayer of manganese-oxide layered materials (birnessite, buserite) is examined in a well-controlled experiment. Calcium buserite is prepared, and used in a split-batch synthetic protocol to prepare calcium birnessite, sodium buserite, and sodium birnessite, and partially dehydrated sodium birnessite. Thus, four samples are prepared in which features effecting catalytic efficiency (defect density, average manganese oxidation state) are controlled, and the main difference is the degree of hydration of the interlayer (two layers of water in buserites vs one layer of water in birnessite). Here, molecular dynamics simulations predict birnessite samples to exhibit geometric water frustration, which facilitates redox catalysis by lowering the Marcus reorganizaiton energy of electron transfer, while buserite samples exhibit traditional intermolecular hydrogen bonding among the two-layer aqeuous region, leading to slower catalytic behavior akin to redox reactions in bulk water. Water oxdiation activity is investigated using chemical and electrochemical techniques, demonstrating and quantifying the role of water frustration in enhancing catalysis. Calculation and experiment demonstrate dehydrated sodium birnessite to be most effective, and calcium buserite the least effective, with a difference in electrocatlytic overpotential of ~750 mV and a ~20-fold difference in turnover number.

View Accepted Manuscript (DOE)

Research Organization:: Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: National Science Foundation; US ARL; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012575

OSTI ID:: 1765589

Alternate ID(s):: OSTI ID: 1766121

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 11 Vol. 9; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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