About

Daniel G. Nocera is the Patterson Rockwood Professor of Energy at Harvard University. His research areas include analytical biophysics, catalysis, chemical biology, energy-related inorganic materials, organic and organometallic chemistry, and physical/chemical physics. He is a faculty member in the Department of Chemistry and Chemical Biology and is accepting graduate students for his research group. His work focuses on energy and chemical processes, contributing to the advancement of sustainable energy solutions and innovative chemical research.

Research topics

• Chemistry
• Biochemistry
• Organic chemistry
• Materials science
• Nanotechnology
• Biology
• Computer Science
• Stereochemistry
• Electrical engineering
• Environmental chemistry
• Thermodynamics
• Process engineering
• Environmental economics
• Physics
• Quantum mechanics
• Environmental science
• Crystallography
• Inorganic chemistry
• Mathematics
• Systems engineering
• Engineering
• Business
• Condensed matter physics
• Computational biology

Selected publications

• Near-Unity Triplet Quantum Yield in a Molecular Cofacial H-Dimer

  Journal of the American Chemical Society · 2026-03-30

  articleSenior authorCorresponding

  The quantum yield of a photoreagent’s excited state imposes a ceiling on the overall efficiency of a photoprocess. Organic sensitizers with large or near-unity triplet excited-state quantum yields (ΦT) are often designed by implementing spin–orbit coupling (SOC) through the incorporation of heavy-atom substituents or heteroatoms with nonbonding electrons, which typically come at the cost of shortened triplet excited-state lifetimes, lowered triplet energies, and/or poor photostability. We show here that the disposition of organic chromophores in an H-dimer offers a path to near-unity ΦT while maintaining a long excited-state lifetime and preserving the excited-state energy. Cofacially poising pyrenes on a xanthene scaffold (Py2Xanth) furnishes H-dimer photophysics with a near-unity ΦT of 97% while preserving a 2.1 eV triplet energy and a long-lived, 180 μs, triplet lifetime. Given these properties, we show Py2Xanth to be a highly efficient triplet photosensitizer. This work reveals that H-dimer coupling of chromophores is a promising design principle for the development of highly efficient, photostable, organic photosensitizers that avoid the penalties associated with SOC modifications.

  PublisherDOI

• Structured Electrodes Induce Local pH as a Primary Determinant of CO ₂ Reduction Selectivity

  Journal of the American Chemical Society · 2026-04-30

  articleOpen accessSenior author

  equilibrium.

  PublisherOA PDFDOI

• Visible-light-induced chlorine photoelimination from acridinium-phosphine gold( <scp>iii</scp> ) complexes

  Chemical Science · 2026-01-01

  articleOpen access

  A gold trichloride complex supported by a phosphine/acridinium ligand undergoes photoelimination of chlorine radicals to produce the corresponding gold( i ) complex, a process facilitated by the acridinium chromophore under visible light irradiation.

  PublisherOA PDFDOI

• Arrhenius Photobases and Their Application to CO2 Capture

  ChemRxiv · 2025-03-24

  preprintOpen access

  Leading strategies for the capture of CO2 from point sources and directly from the atmosphere confront the challenge of high energy costs for thermal sorbent regeneration. In response, photochemical processes driven by sunlight as the sole external stimulus have recently been advanced as a promising alternative. Although many examples of light-induced pH swings using metastable photoacids have been reported, the complementary mode of operation, using photoswitchable bases, has not been extensively considered due in part to the rarity of photobases that can support large, reversible pH jumps in water. Here, we report the design of fluorenol-based Arrhenius photobases that take advantage of excited-state aromaticity and ground-state antiaromaticity to generate large basicity swings (nearly 6 pH units) with high reversibility (ca. 1% degradation per cycle). The system is stable to oxygen, can be driven by natural sunlight, and is shown to concentrate CO2 from ambient air. To understand the high efficiency (&gt;20% photochemical quantum yield) of hydroxide release, the mechanism of C–O dissociation was elucidated using transient-absorption spectroscopy. This study provides a general framework for the design of photoreversible aqueous bases and guiding principles for their usage in solar-powered CO2 management.

  PublisherOA PDFDOI

• Single Crystal and Magnetic Characterization of Iodobarlowite Cu ₄ (OH) ₆ FI: A Kagomé Lattice Synthesized from a 2-D Triangular Precursor

  Chemistry of Materials · 2025-10-22

  articleOpen accessSenior authorCorresponding

  A single-step synthetic method to produce single crystals of the barlowite structural family is disclosed with iodobarlowite as a focus. The kagomé lattice of iodobarlowite, Cu4(OH)6FI, is furnished by removal of 1/4 of the triangular lattice sites of iodobotallackite, Cu2(OH)3I. Single-crystal structures have been solved at 100 and 300 K, both of which show I– vacancies within the lattice with no attendant Cu vacancies. X-ray absorption spectroscopy and diffraction studies reveal only the presence of Cu(II), no F– substitution at the I– site, and no Cu vacancies, suggesting that the charge balance to accommodate the I– deficiency occurs through loss of protons from the bridging hydroxide ligands during hydrothermal synthesis. Unlike microcrystalline powders, single-crystalline Cu4(OH)6FI exhibits a single magnetic transition at 15 K, which contrasts with the large Weiss constant of θ = −163(5) K, highlighting the key role of geometric spin frustration in the kagomé lattice to lower the critical temperature of the magnetically ordered state. Temperature-dependent susceptibility measurements indicate that the low temperature magnetic phase is associated with an uncompensated antiferromagnetic ordered state arising from the competing interactions between the four S = 1/2 Cu(II) spins of the iodobarlowite lattice.

  PublisherOA PDFDOI

• Visible Light Promotes P^III/P^V-Catalyzed Reductive <i>N</i>-Arylation of Nitroarenes at Room Temperature

  ACS Catalysis · 2025-07-09 · 8 citations

  articleOpen access

  Visible-light irradiation is found to accelerate the reductive coupling of nitroarenes and arylboronic acids under the conditions of PIII/PV catalysis. Specifically, blue-light (λexc = 427 nm) illumination of a catalytic mixture composed of a redox active main group catalyst (1,2,2,3,4,4-hexamethylphosphetane P-oxide, i.e., P·[O]) and terminal reductant (1,3-diphenyldisiloxane) enables formation of diarylamines from nitroarenes and arylboronic acids at ambient temperature. In situ 31P NMR data demonstrate the importance of fast in situ PV═O → PIII reduction by the hydrosilane reductant to permit productive room temperature reductive coupling. Moreover, the present photochemical method expands the scope of the organophosphorus-catalyzed reductive coupling reaction to accommodate 2,6-disubstituted nitroarenes, which were previously poorly reactive under prior thermal (dark) reaction conditions. Transient absorption experiments are consistent with excitation of the nitroarene to generate a triplet excited state, which is quenched by intermolecular electron transfer from the PIII resting state of the catalyst with rate constants near the diffusion-controlled limit (kq = 2.93 × 109 M–1 s–1). These results establish the successful interface of a PIII/PV catalytic cycle with photon input, suggesting additional opportunities for photodriven methods that exploit organophosphorus-based catalytic intermediates.

  PublisherOA PDFDOI

• Depoisoning Catalysts by Atomic Layer Etching

  ChemCatChem · 2025-07-24 · 2 citations

  article

  Abstract To improve the sustainability of transition metal catalysts, which suffer from deactivation through poisoning when exposed to sulfur‐containing compounds, atomic layer etch (ALE)—a technique studied predominantly by the microelectronics and semiconductor communities—is explored as a method of regenerating metal catalysts. In this work, the CO 2 reduction reaction (CO 2 RR) through electrolysis over a copper (Cu) catalyst is used as a model system to evaluate the efficacy of the ALE process in de‐poisoning the catalyst studied. Copper surfaces that were poisoned with 1‐dodecanethiol showed reduced faradaic efficiencies for CO 2 RR. Treating the poisoned copper surfaces with an oxygen plasma, the first step of a copper ALE process, restored most of the CO 2 RR catalytic performance. Completing a full ALE cycle using both oxygen plasma and formic acid vapor resulted in further improved CO 2 RR faradaic efficiencies, likely due to the increased surface roughness.

  PublisherDOI

• Ligand‐to‐Metal Charge Transfer of Ag(II) CF ₂ X Carboxylates: Quantum Yield and Electrophotocatalytic Arene Fluoroalkylation Tuned by X

  Angewandte Chemie · 2025-07-08 · 1 citations

  articleSenior author

  Abstract Incorporation of CF 2 X groups beyond CF 3 into arene scaffolds is underdeveloped despite these groups’ utility as halogen‐bond donors and as precursors to bioisosteres. Herein, we report the synthesis, characterization, and comparative photochemistry of a suite of [Ag(II)(bpy) 2 O 2 CCF 2 X] + and Ag(II)(bpy)(O 2 CCF 2 X) 2 (bpy = 2,2´‐bipyridine, X = F, CF 3 , Cl, Br, H, CH 3 ) carboxylate complexes. We find a dramatic effect of the X substituent on the efficiency of generating CF 2 X radicals by ligand‐to‐metal charge transfer (LMCT), with Ag(II) photoreduction rates varying by over an order of magnitude and quantum yields spanning over 20%. We provide insight into how electronic and structural perturbations of the Ag(II)–O 2 CCF 2 X core are manifested in the LMCT quantum efficiency. With this information in hand, Ag(II)‐mediated electrophotocatalytic CF 2 X functionalization is carried out on a range of (hetero)arenes. This work expands the nascent field of Ag(II)‐based photocatalysis by allowing for (hetero)aryl–CF 2 X functionalization directly from unactivated fluoroalkyl carboxylate precursors.

  PublisherDOI

• A Unified Picture of Radical Anion Photoredox Chemistry

  Journal of the American Chemical Society · 2025-08-18 · 9 citations

  articleSenior authorCorresponding

  Radical anions are competent reagents for supporting photoredox transformations of exceptionally strong chemical bonds. However, the excited states of radical anions are extremely short-lived, making them impractical for directly accomplishing photochemical transformations with meaningful quantum yields. Herein, we examine the radical anion of 9,10-dicyanoanthracene (DCA•–), which has previously been reported to activate aryl chloride substrates. We show that 10-cyanoanthrolate (10-CA), the product of the reaction of DCA•– with oxygen, is a competent photocatalyst for reductive transformations of select aryl chlorides but not electron-rich aryl chlorides, suggesting another mode of photoreactivity. We show that DCA•– yields highly reducing solvated electrons via photodetachment when excited with blue light. Near-infrared femtosecond transient absorption spectroscopy measurements show that spectral features assigned to solvated electrons are quenched by electron-rich aryl chlorides that cannot be reduced by 10-CA. Moreover, we demonstrate the generality of solvated electron generation using other previously reported photoactive radicals, such as naphthalene monoimide radical anion and a 9-mesityl-3,6-di-tert-butyl-10-phenylacridinium radical. Taken together, we now present a unified picture of radical anion photoredox chemistry in which the radical anion is susceptible to react with electrophiles by an ECE (electron-chemical-electron) process to furnish a closed shell super-reducing photoreagent. Alternatively, radical anions are sufficiently reduced that a solvated electron may be produced by charge transfer to solvent (CTTS) under sufficiently energetic excitation. Both pathways result in super-reducing reagents that can activate exceptionally strong chemical bonds.

  PublisherDOI

• A Unified Picture of Radical Anion Photoredox Chemistry

  ChemRxiv · 2025-05-28 · 2 citations

  preprintOpen accessSenior author

  Radical anions are competent reagents for supporting photoredox transformations of exceptionally strong chemical bonds. However, the excited state of radical anions are extremely short-lived, making them impractical for directly accomplishing photochemical transformations with meaningful quantum yields. Herein, we examine the radical anion of 9,10-dicyanoanthracene (DCA●–), which has previously been reported to activate aryl chloride substrates. We show that 10-cyanoanthrolate (10-CA), the product of the reaction of DCA●– with oxygen, is a competent photocatalyst for reductive transformations of select aryl chlorides, but not electron-rich aryl chlorides, suggesting another mode of photoreactivity. We show that DCA●– yields highly reducing solvated electrons via photodetachment when excited with blue light. Near-infrared femtosecond transient absorption spectroscopy measurements show that spectral features assigned to solvated electrons are quenched by electron-rich aryl chlorides that cannot be reduced by 10-CA. Moreover, we demonstrate the generality of solvated electron generation using other previously reported radical anion photocatalysts, such as naphthalene monoimide radical anion and a 9-mesityl-3,6-di-tert-butyl-10-phenylacridinium radical. Taken together, we now present a unified picture of radical anion photoredox chemistry in which the radical anion is susceptible to react with electrophiles by an ECE (electron-chemical-electron) process to furnish a closed shell super-reducing photoreagent. Alternatively, radical anions are sufficiently reduced that a solvated electron may be produced by charge-transfer to solvent (CTTS) under sufficiently energetic excitation. Both pathways result in super-reducing reagents that can activate exceptionally strong chemical bonds.

  PublisherOA PDFDOI

Recent grants

• Metal Platforms for the Photoactivation of Metal-Hydride, -Halide and -Oxo Bonds

  NSF · $637k · 2011–2013

• Multielectron Activation of Metal-Halide, Metal-Hydride and Metal-Oxo Bonds

  NSF · $570k · 2008–2011

• Metal Platforms for the Photoactivation of Metal-Hydride, -Halide and -Oxo Bonds

  NSF · $478k · 2013–2015

• Photoactivation of Stable Bonds for Chemical Conversions

  NSF · $700k · 2023–2026

• Photoactivation of Stable Bonds for Energy Conversion and Photoredox Catalysis

  NSF · $900k · 2019–2023

Frequent coauthors

• Thomas S. Teets

  University of Houston

  100 shared

• Cyrille Costentin

  Université Grenoble Alpes

  97 shared

• Christopher C. Cummins

  Massachusetts Institute of Technology

  77 shared

• David Gygi

  Harvard University

  71 shared

• Seung Jun Hwang

  Pohang University of Science and Technology

  68 shared

• Miguel I. Gonzalez

  Harvard University

  66 shared

• Yangzhong Qin

  Merck & Co., Inc., Rahway, NJ, USA (United States)

  64 shared

• Dilek K. Dogutan

  Harvard University

  57 shared

Labs

• Nocera GroupPI

Education

• B.S., Chemical Engineering

  Massachusetts Institute of Technology

  1982

• Ph.D., Chemistry

  Harvard University

  1987