About

V. Sara Thoi is an Associate Professor in the Department of Chemistry at Johns Hopkins University. She was raised in Los Angeles, California, and developed an interest in chemistry during high school. She earned her B.S. in Chemistry from UC San Diego in 2008, where she conducted research in coordination complexes and metal organic frameworks. She completed her Ph.D. at UC Berkeley in 2013, studying molecular catalysts for photo- and electrochemical reduction of protons and carbon dioxide. Following her doctoral studies, she conducted postdoctoral research at Caltech in the Materials Science Department, focusing on the development of metal-carbon composites for solid acid fuel cells. Dr. Thoi joined Johns Hopkins University in 2015 and has since focused her research on the development of porous materials and catalytic systems for energy storage and conversion. Her group works on using metal and covalent organic frameworks as cathode and electrolyte materials for beyond-lithium ion batteries, as well as pioneering interfacial and molecular strategies to promote catalytic conversion of abundant molecules into sustainable chemical feedstocks and fuels. Her research integrates synthetic chemistry and materials science, aiming to develop new technologies for sustainable energy generation and storage, including artificial photosynthesis, ion-conducting materials for batteries, and energy-efficient catalytic systems. Dr. Thoi has been recognized with numerous awards, including the NSF CAREER Award, DOE Early Career Award, Camille Dreyfus Teacher-Scholar Award, and the ACS Harry Gray Award for Creative Work in Inorganic Chemistry, among others.

Research topics

• Inorganic chemistry
• Physical chemistry
• Chemistry
• Organic chemistry
• Chemical engineering
• Materials science
• Nanotechnology
• Photochemistry

Selected publications

• Data associated with the publication: Gel metal-organic frameworks in highly concentrated electrolyte promote stable solid-electrolyte interface on lithium metal anodes

  Research Data Repository, Duke University · 2026-04-01

  datasetOpen accessSenior author

  This data set includes all raw data and excel files for all figures and tables used in the associated publications.

  PublisherDOI

• Multi-scale modeling guided electrochemical C–N coupling for urea production in metal-organic frameworks

  Journal of Catalysis · 2025-10-31 · 2 citations

  articleOpen access
  PublisherDOI

• Much ado about MOFs: Metal-Organic-Frameworks as Quantum Materials

  ArXiv.org · 2025-09-20

  preprintOpen access

  Metal-organic frameworks (MOFs) are a highly tunable class of crystalline materials where metal atoms or clusters are connected by organic linkers. They offer a versatile platform for exploring quantum phenomena such as entangled magnetism, superconductivity, and topology. Particularly for magnetism, their modular chemistry enables extensive control over magnetic interactions, spin magnitudes, lattice geometries, and even light-responsiveness, making them a uniquely adaptable platform. However, despite their promise, their low-temperature behavior and magnetic properties remain largely unexplored and represent an underappreciated opportunity in quantum materials research. With potential applications ranging from quantum computation to energy transfer, we believe that MOFs and particularly magnetic MOFs offer a vast and largely untapped frontier for transformative discoveries and high-impact quantum materials research.

  PublisherOA PDFDOI

• Charge transfer in hybrid quantum dot / metal-organic framework systems: Current understanding and future challenges

  Coordination Chemistry Reviews · 2025-06-04 · 3 citations

  articleSenior authorCorresponding
  PublisherDOI

• Synthesis and Characterization of Hybrid Quantum Dot – Metal Organic Framework Composites for Photobatteries

  ECS Meeting Abstracts · 2025-11-24

  articleSenior author

  Lead sulfide colloidal quantum dots (PbS-CQDs) are promising materials for photovoltaic applications due to their tunable bandgap including into the infrared. They also offer advantages such as low-cost solution processability, earth abundance, and high absorption coefficient. However, a major challenge with conventional photovoltaics in general is the need for external energy storage due to the intermittent availability of solar energy. Therefore, directly integrating energy storage capabilities with energy-harnessing properties of materials like PbS-CQDs could be highly advantageous in reducing ohmic losses, weight, and costs associated with external energy storage devices. Metal-organic frameworks (MOFs) have high surface areas, porous structures, tunable electronic properties and ability to integrate redox-active molecules, making them suitable for electrochemical charge separation and storage applications. Combining PbS-CQDs with MOFs could result in hybrid materials with both charge generation and storage capabilities, making them an attractive option for photobatteries. This study presents a novel QD@MOF composite combining PbS-CQDs and the MOF, Fe MIL-88B. Fe MIL-88B was chosen for its structural stability, redox-active sites, and compatibility with CQD surface chemistry. The synthesis method for the hybrid material, including carefully chosen ligands that can both bind to the CQDs and the metal nodes of the MOF, will be described. Additionally, characterization techniques such as steady-state UV-Vis absorption spectroscopy, photoluminescence (PL) spectroscopy, transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDS), scanning transmission electron microscopy (STEM), and X-ray diffraction (XRD) are applied to the CQDs, MOFs, and QD@MOF composites. Transient absorption spectroscopy (TAS) is used to probe and provide evidence for charge transfer dynamics in the hybrid materials. This work demonstrates successful synthesis of hybrid PbS CQD – MOF materials, including preliminary evidence of charge transfer necessary for realizing photobatteries. The results will be discussed in the context of material design strategies for next-generation devices that combine both energy conversion and storage capabilities. Figure 1

  PublisherDOI

• Electro-activated indigos intensify ampere-level CO2 reduction to CO on silver catalysts

  Nature Communications · 2025-04-03 · 25 citations

  articleOpen access

  The electrochemical reduction of carbon dioxide (CO2) to carbon monoxide (CO) is challenged by a selectivity decline at high current densities. Here we report a class of indigo-based molecular promoters with redox-active CO2 binding sites to enhance the high-rate conversion of CO2 to CO on silver (Ag) catalysts. Theoretical calculations and in situ spectroscopy analyses demonstrate that the synergistic effect at the interface of indigo-derived compounds and Ag nanoparticles could activate CO2 molecules and accelerate the formation of key intermediates (*CO2– and *COOH) in the CO pathway. Indigo derivatives with electron-withdrawing groups further reduce the overpotential for CO production upon optimizing the interfacial CO2 binding affinity. By integrating the molecular design of redox-active centres with the defect engineering of Ag structures, we achieve a Faradaic efficiency for CO exceeding 90% across a current density range of 0.10 − 1.20 A cm–2. The Ag mass activity toward CO increases to 174 A mg–1Ag. This work showcases that employing redox-active CO2 sorbents as surface modification agents is a highly effective strategy to intensify the reactivity of electrochemical CO2 reduction. It is challenging to maintain the CO selectivity under high current densities in CO2 electro-reduction process. Here the authors report the synergistic interface between redox active CO2 organic sorbents and defective Ag catalysts that can enable an ampere level CO2-to-CO conversion.

  PublisherOA PDFDOI

• Multifunctional Binding Interface Drives Near‐Unity CO Selectivity in Acidic CO₂ Electrolysis

  Angewandte Chemie · 2025-09-04

  article

  Abstract The electrocatalytic carbon dioxide (CO 2 ) reduction is challenged by the parasitic hydrogen evolution reaction (HER) especially in acidic media. Here, we elaborate that redox‐active isoindigo, acting as a multifunctional co‐catalyst, can pre‐activate CO 2 ‐bound intermediates and suppress HER upon the synergistic effects of Lewis acid‐base adduct formation, intramolecular hydrogen‐bond interaction, and interfacial water structure modulation. Modifying a silver catalyst with isoindigo substantially decreases the energy barrier for CO 2 ‐to‐*COOH conversion, which is regarded as the potential‐limiting step of carbon monoxide production. Accordingly, superior catalytic performances are obtained at pH 2, where Faradaic efficiencies surpass 99% at industrial‐relevant current densities. Moreover, we find that assembling an additional polyamine‐coated layer in front of gas flow channels improves CO 2 transport to the catalyst layer, optimizing the trade‐off of conversion and selectivity at low flow rates.

  PublisherDOI

• Synthesis and redox behavior of Si–Si dimeric 9-methylsilafluorene

  Dalton Transactions · 2025-01-01

  articleOpen access

  The direct synthesis of Si–Si dimeric 9-dimethylsilafluorene, structural characterization via single crystal X-ray diffraction studies, and electrochemical redox chemistry with DFT electronic structural analysis is reported herein.

  PublisherOA PDFDOI

• Electronic Modification of a Reduced Mononuclear Nonheme Iron Nitrosyl Complex Leads to HNO Release

  Journal of the American Chemical Society · 2025-07-28 · 1 citations

  articleOpen accessCorresponding

  A new pentadentate-fluorinated N4S(thiolate) ligand was synthesized. Reaction with Fe(BF4)2·6H2O gives a new thioether complex, [FeII(CH3CN)(N3PypFSEtCN)][BF4]2 (1), and on-metal deprotection gives the thiolate complex, [FeII(CH3CN)(N3PypFS)][BF4] (2). Reaction of 2 with NO forms a low-spin ground state (S = 1/2) {FeNO}7 complex (3). Chemical reduction of 3 with cobaltocene gives a metastable intermediate spin S = 1 {FeNO}8 complex (4). Protonation of 4 releases nitroxyl (HNO), as observed by ESI-MS and 31P NMR trapping experiments with PPh3. Complexes 1 and 2 were characterized by single-crystal X-ray crystallography, complexes 2–4 were characterized by EPR and FT-IR spectroscopies, and all iron complexes were characterized by 19F NMR, UV–vis, and 57Fe Mössbauer spectroscopies. These results show that a nonheme iron complex can generate and release HNO, suggesting that nonheme iron centers could be endogenous or exogenous sources of HNO in biological systems. Additionally, the fluorine-substituted N4S(thiolate) ligand provides a unique spectroscopic handle to monitor the reactivity of the iron center several bonds away from the fluorine substituent.

  PublisherOA PDFDOI

• (<i>Invited</i>) Design of Functional Sites in Porous Materials for Chemical Activation and Conversion in Energy Applications

  ECS Meeting Abstracts · 2025-07-11

  article1st authorCorresponding

  Homogeneous systems contain well-defined active sites and enable extraordinary tunability but lack chemical stability. Solid-state materials are typically robust and can afford large catalytic turnovers but lack chemical and synthetic tunability. Bridging between these two worlds, molecular materials such as metal-organic cages and inorganic-organic frameworks allows atomic precision, synthetic versatility, and large density of active sites. I will present recent work in my group on designing functional sites for activating and converting small molecules for energy storage and electrocatalysis. My group uses a combination of electrochemistry, spectroscopy, and computations to elucidate structure-function relationships and reveal chemical pathways for future development of catalytic and storage materials.

  PublisherDOI

Frequent coauthors

• Christopher J. Chang

  Colorado State University

  59 shared

• Jeffrey R. Long

  University of California, Berkeley

  38 shared

• Maxime A. Siegler

  24 shared

• Michael Nippe

  Texas A&M University

  23 shared

• Jonah W. Jurss

  University of Mississippi

  23 shared

• Amanda E. King

  22 shared

• Joe Stork

  19 shared

• Rony S. Khnayzer

  15 shared

Education

• Ph.D., Chemistry

  University of California Berkeley

  2013

• B.S., Chemistry

  University of California San Diego

  2008

Awards & honors

• Young Investigator Award by the American Chemical Society, D…
• NSF CAREER Award
• DOE Early Career Award
• Camille Dreyfus Teacher-Scholar Award
• ACS Harry Gray Award for Creative Work in Inorganic Chemistr…