Shiyu Zhang
Contact Information
Associate Professor
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Areas of Expertise
- Inorganic
- Organic
Bio
Shiyu Zhang obtained Ph.D. in Chemistry from Georgetown University (2015). As a graduate
student, he worked in the group of Prof. Timothy Warren where he was awarded the ACS DIC
Young Investigator Award in recognition of his work in the bioinorganic chemistry of nitric oxide.
From 2015 to 2017, Shiyu conducted postdoctoral research under the joint supervision of Prof.
Christopher Cummins at MIT and Prof. Daniel Nocera at Harvard, where he had the opportunity
to develop novel electrolytes for electrochemical energy storage systems, such as Li-ion, Li-Air
and redox flow batteries. Shiyu is the recipient of Harry Gray Award for Creative Work in Inorganic
Chemistry by ACS (2025), Ed Stiefel Award by GRC Metals in Biology (2024), and Ralph E. Powe
Junior Faculty Enhancement Award by Oak (2018)
Research Summary
Cooperative Reactivity of Bimetallic Complexes
Shiyu Zhang obtained Ph.D. in Chemistry from Georgetown University (2015). As a graduate
student, he worked in the group of Prof. Timothy Warren where he was awarded the ACS DIC
Young Investigator Award in recognition of his work in the bioinorganic chemistry of nitric oxide.
From 2015 to 2017, Shiyu conducted postdoctoral research under the joint supervision of Prof.
Christopher Cummins at MIT and Prof. Daniel Nocera at Harvard, where he had the opportunity
to develop novel electrolytes for electrochemical energy storage systems, such as Li-ion, Li-Air
and redox flow batteries. Shiyu is the recipient of Harry Gray Award for Creative Work in Inorganic
Chemistry by ACS (2025), Ed Stiefel Award by GRC Metals in Biology (2024), and Ralph E. Powe
Junior Faculty Enhancement Award by Oak (2018)
Research Summary
Cooperative Reactivity of Bimetallic Complexes
Metalloenzymes play a crucial role in multi-electron transfer reactions that are fundamental to all
domains of life. These challenging cellular reactions, such as hydrocarbon oxidation and CO2
reduction, are driven by the cooperative reactivity of protein sites composed of two or three Earth-
abundant transition metals. The Zhang group aims to (1) understand the fundamental bioinorganic
chemistry underlying the metal-metal cooperativity, (2) mimic the enzymatic reactivities with
synthetic bimetallic or trimetallic catalysts, and (3) develop new reactions that are beyond the
scope of what biology accomplishes itself.
Sustainable Organic Battery Materials
Conversion and storage of renewable energy to electrical power are key challenges across the
world for realizing net zero carbon emission. Organic electrode materials, composed of abundant
elements such as carbon, nitrogen, and oxygen, offer sustainable alternatives to conventional
electrode materials that depend on finite metal resources. The vast structural diversity of organic
compounds provides a virtually unlimited design space; however, exploring this space through
Edisonian trial-and-error approaches is costly and time-consuming. The Zhang group developed
a new machine learning framework, SPARKLE, that combines computational chemistry,
molecular generation, and machine learning to achieve zero-shot predictions of OEMs that
simultaneously balance reward (specific energy), risk (solubility), and cost (synthesizability).
C-H Functionalization with formal Cu(III) complexes
High-valent Cu(III) complexes have long been proposed as important intermediates in biological
redox processes and organic transformations involving the activation of C-H bonds. However, the
proposed high-valent Cu(III) intermediates often elude detection due to their fleeting lifetimes. The
Zhang group are developing C(sp3)−H functionalization methods with formally copper(III)
complexes. Our method separates two-electron C-H functionalization processes into two parallel,
single-electron oxidation events with fast electrode kinetics. As a result, the CuII/CuIII
electrocatalysts mediate C-H functionalization at much lower potentials (by 0.5-2 V) than those of
traditional electrochemical C-H functionalization methods, significantly improving energy
efficiency and selectivity.
Recent Publication
redox processes and organic transformations involving the activation of C-H bonds. However, the
proposed high-valent Cu(III) intermediates often elude detection due to their fleeting lifetimes. The
Zhang group are developing C(sp3)−H functionalization methods with formally copper(III)
complexes. Our method separates two-electron C-H functionalization processes into two parallel,
single-electron oxidation events with fast electrode kinetics. As a result, the CuII/CuIII
electrocatalysts mediate C-H functionalization at much lower potentials (by 0.5-2 V) than those of
traditional electrochemical C-H functionalization methods, significantly improving energy
efficiency and selectivity.
Recent Publication
“Cage Effect of Nitrogen Oxide Radicals Enables Li-NOx Cell with a 3.8 V Cell Voltage ” Park J.,
Zhang W., Zhang S.* Adv. Mater. 2025, e11299.
“C(sp3)-H Amination with an Ammonia-Derived Copper(III) Amide” M. Reese, J. A. Queener, C.
E. Moore, Zhang S.* J. Am. Chem. Soc. 2025, 147, 29489–29495.
“A High-Voltage n-type Organic Cathode Materials Enabled by Tetraalkylammonium Complexing
Agents for Aqueous Zinc-Ion Batteries” Park, J., Houser, A. M., Zhang S.* Adv. Mater. 2024,
2409946
“Zero-shot Discovery of High-Performance, Low-Cost Organic Battery Materials using Machine
Learning” Park, J., Sorourifar, F., Muthyala, M. R. , Houser, A. M., Tuttle, M. R., Paulson, J. A.,*,
Zhang S.* J. Am. Chem. Soc. 2024, 146, 31230–31239.
“Thermodynamics of Proton-Coupled Electron Transfer at Tricopper μ-Oxo/Hydroxo/Aqua
Complexes” Mondol, S., Zhang, W., Zhang S.* J. Am. Chem. Soc. 2024, 146, 15036–15044.
“Nitrite Formation at a Diiron Dinitrosyl Complex” Poptic, A. L, Klinger, J. K., Carter, S. L., Moore,
C. E. Zhang, S.* J. Am. Chem. Soc. 2023, 145, 22993–22999.
The Zhang group is looking for graduate and undergraduate students who are interested in
synthetic chemistry, bioinorganic chemistry, energy conversion, or energy storage. Contact Shiyu
for more information.