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The Prevalence of Anions at Plasmonic Nanojunctions: A Closer Look at P-Nitrothiophenol

We revisit the reductive coupling of p-nitrothiophenol (NTP) to form dimercaptoazobenzene (DMAB), herein monitored through gap-mode tip-enhanced Raman spectroscopy (TERS) and nano-imaging. We employ a plasmonic Au probe (100 nm diameter at its apex) illuminated with a 633 nm laser source (50 ?W/?m2 at the sample position) to image a NTP-coated faceted silver nanoparticle (~70 nm diameter). A detailed analysis of the recorded spectra reveals that anionic NTP species contribute to the recorded spectral images, in addition to the more thoroughly described DMAB product. Notably, the signatures of the anions are more pronounced than those of the DMAB product under our present experimental conditions. Our results thus demonstrate that anions and their spectral signatures must be considered in the analysis of plasmon-enhanced spectra and images.

Wang, Chih-Feng↗

Structural insights into VRC01-class bnAb precursors with diverse light chains elicited in the IAVI G001 human vaccine trial

The development of germline-targeting vaccines represents a potentially transformative strategy to elicit broadly neutralizing antibodies (bnAbs) against HIV and other antigenically diverse pathogens. Here, we report on structural characterization of vaccine-elicited VRC01-class bnAb precursors in the IAVI G001 Phase 1 clinical trial with the eOD-GT8 60mer nanoparticle as immunogen. High-resolution X-ray structures of eOD-GT8 monomer complexed with Fabs of five VRC01-class bnAb precursors with >90% germline identity revealed a conserved mode of binding to the HIV CD4-binding site via IGHV1-2-encoded heavy chains, mirroring mature bnAb interactions. The light-chain V-gene diversity emulated VRC01 bnAbs and stabilized antigen engagement, while their conserved five-residue LCDR3 motifs prevented steric clashes. Notably, the VRC01-class bnAb precursors accommodated the N276 glycan, a key barrier in HIV Env recognition, through structural rearrangements in HCDR3 or LCDR1, despite its absence in the immunogen. Surface plasmon resonance analysis showed that 87% of elicited antibodies retained glycan binding capacity, albeit with reduced affinity. These findings validate the ability of eOD-GT8 60mer nanoparticles to prime VRC01-class bnAb precursors with native-like paratopes but with intrinsic glycan adaptability. Structural mimicry of mature bnAbs was observed even with limited somatic hypermutation, indicating that critical features are encoded in the germline repertoire. The structures highlight how germline-encoded features drive bnAb-like recognition at early stages. This work provides molecular evidence supporting germline targeting in humans and provides guidance for designing booster immunogens to shepherd affinity maturation toward broad neutralization.

Science & Technology - Other Topics↗

Quantum Hamiltonian for the surface charge density on a ring torus and radiative decay of plasmons

Photon scattering and the ensuing excitation of surface plasmons in single rings, single composite rings, and many-ring systems was recently shown to provide dispersion and field distributions [K. V. Garapati et al., J. Phys. Commun. 2, 015031 (2018)] of potential for specific applications in particle and molecular trapping [R. Alaee et al., Appl. Phys. Lett. 109, 141102 (2016); M. Salhi et al., Phys. Rev. A 92, 033416 (2015)], in addition to metamaterials and sensing. Furthermore, following photon or electron interactions with metallic nanorings, both radiative and nonradiative decay channels are important in the consideration of the nanoparticle as a photon or phonon source, and in related applications. In this work, we quantize the electronic normal modes of the ring torus and obtain the radiative decay of plasmons. Due to a geometry-related complexity, we employ a perturbation approach to obtain analytical expressions for the radiative decay channel for a vacuum bounded single solid nanoring. In quantizing the fields, the frequency spectrum of the charge density normal modes of the nanoring is obtained and shown to agree with the exact quasistatic plasmon dispersion relations. Higher-order corrections beyond the presented zero- and first-order calculations may be obtained following the presented results. The results are of potential interest in quantum sensing such as entangling photons and plasmons, or plasmons and trapped molecules.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Open and Close-Packed, Shape-Engineered Polygonal Nanoparticle Metamolecules with Tailorable Fano Resonances

In this study, a top-down lithographic patterning and deposition process is reported for producing nanoparticles (NPs) with well-defined sizes, shapes, and compositions that are often not accessible by wet-chemical synthetic methods. These NPs are ligated and harvested from the substrate surface to prepare colloidal NP dispersions. Using a template-assisted assembly technique, fabricated NPs are driven by capillary forces to assemble into size- and shape-engineered templates and organize into open or close-packed multi-NP structures or NP metamolecules. The sizes and shapes of the NPs and of the templates control the NP number, coordination, interparticle gap size, disorder, and location of defects such as voids in the NP metamolecules. The plasmonic resonances of polygonal-shaped Au NPs are exploited to correlate the structure and optical properties of assembled NP metamolecules. Comparing open and close-packed architectures highlights that introduction of a center NP to form close-packed assemblies supports collective interactions, altering magnetic optical modes and multipolar interactions in Fano resonances. Decreasing the distance between NPs strengthens the plasmonic coupling, and the structural symmetries of the NP metamolecules determine the orientation-dependent scattering response.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Plasmonic hybrid core-shell (HyCoS) AgPt NP template hybridized with GQDs for SERS enhancement of 4-MBA and BT

Surface-enhanced Raman spectroscopy (SERS) is an attractive vibrational spectroscopic technique that can enable a non-destructive and ultra-sensitive detection down to the single-molecule level. Herein, a novel hybrid SERS platform is developed based on hybrid core-shell (HyCoS) AgPt nanoparticles (NPs) and graphene quantum dots (GQDs) for the enhancement of Raman vibration of 4-mercaptobenzoic acid (4-MBA) and benzenethiol (BT). The unique design of HyCoS AgPt NPs induces strong electromagnetic mechanism (EM) enhancement through the amplification of electromagnetic fields by the excitation of high-density surface plasmons and hot spots. Superior localized surface plasmon resonance (LSPR) is generated by the AgPt core-shell and background Ag NP coupling, which is systematically investigated by the optical properties and FDTD simulations. The background Ag NPs can further increase the coverage of metallic NPs, leading to higher-density hot spots and enhanced SERS response. At the same time, GQDs can provide plentiful accessible edges for the charge transfer to the HOMO and LUMO of 4-MBA and BT based on the chemical mechanism (CM) enhancement. The mixing approach of GQDs and target molecules on the HyCoS AgPt NPs can significantly amplify the Raman signals via the strong adsorption of probe molecules by the π – π interaction. The enhancement factors of proposed SERS platform can reach ~107 and ~105 for the 4-MBA and BT respectively.

36 MATERIALS SCIENCE↗

Plasmonic hybrid core-shell (HyCoS) AgPt NP template hybridized with GQDs for SERS enhancement of 4-MBA and BT

Surface-enhanced Raman spectroscopy (SERS) is an attractive vibrational spectroscopic technique that can enable a non-destructive and ultra-sensitive detection down to the single-molecule level. Herein, a novel hybrid SERS platform is developed based on hybrid core-shell (HyCoS) AgPt nanoparticles (NPs) and graphene quantum dots (GQDs) for the enhancement of Raman vibration of 4-mercaptobenzoic acid (4-MBA) and benzenethiol (BT). The unique design of HyCoS AgPt NPs induces strong electromagnetic mechanism (EM) enhancement through the amplification of electromagnetic fields by the excitation of high-density surface plasmons and hot spots. Superior localized surface plasmon resonance (LSPR) is generated by the AgPt core-shell and background Ag NP coupling, which is systematically investigated by the optical properties and FDTD simulations. The background Ag NPs can further increase the coverage of metallic NPs, leading to higher-density hot spots and enhanced SERS response. At the same time, GQDs can provide plentiful accessible edges for the charge transfer to the HOMO and LUMO of 4-MBA and BT based on the chemical mechanism (CM) enhancement. The mixing approach of GQDs and target molecules on the HyCoS AgPt NPs can significantly amplify the Raman signals via the strong adsorption of probe molecules by the π–π interaction. The enhancement factors of proposed SERS platform can reach ~10 7 and ~10 5 for the 4-MBA and BT respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Chiral induction at the nanoscale and spin selectivity in electron transmission in chiral methylated BEDT-TTF derivatives

Great efforts have been made in the last few decades to realize electronic devices based on organic molecules. A possible approach in this field is to exploit the chirality of organic molecules for the development of spintronic devices, an applicative way to implement the chiral-induced spin selectivity (CISS) effect. In this work we exploit enantiopure tetrathiafulvalene (TTF) derivatives as chiral inducers at the nanoscale. The aim is to make use of TTF's well-known and unique semiconducting properties, to be expressed in the fields of enantio-selectivity and the chiral-induced spin selectivity (CISS) effect. Further, the experimental results shown in this paper further demonstrate how chirality and spin are deeply interrelated, as foreseen within the CISS effect theory, paving the way for the application of TTF derivatives in the field of spintronics. In this work, we demonstrate that tetramethyl-bis(ethylenedithio)-tetrathiafulvalene (TM-BEDT-TTF) (1) behaves as an efficient spin filter, as evidenced by magneto-atomic force microscopy (mc-AFM) measurements. Additionally, it is shown to be effective in transferring chirality to CdS/CdSe core–shell nanoparticles, as inferred from the analysis of circularly resolved photoluminescence spectra. This makes 1 a promising candidate for a variety of applications, ranging from plasmonics to quantum computing.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Activation and Assembly of Plasmonic-Magnetic Nanosurfactants for Encapsulation and Triggered Release

Multifunctional surfactants hold great potentials in catalysis, separation, and biomedicine. Highly active plasmonic-magnetic nanosurfactants are developed through a novel acid activation treatment of Au–Fe 3 O 4 dumbbell nanocrystals. The activation step significantly boosts nanosurfactant surface energy and enables the strong adsorption at interfaces, which reduces the interfacial energy one order of magnitude. Mediated through the adsorption at the emulsion interfaces, the nanosurfactants are further constructed into free-standing hierarchical structures, including capsules, inverse capsules, and two-dimensional sheets. The nanosurfactant orientation and assembly structures follow the same packing parameter principles of surfactant molecules. Furthermore, nanosurfactants demonstrate the capability to disperse and encapsulate homogeneous nanoparticles and small molecules without adding any molecular surfactants. The assembled structures are responsive to external magnetic field, and triggered release is achieved using an infrared laser by taking advantage of the enhanced surface plasmon resonance of nanosurfactant assemblies. Finally, solvent and pH changes are also utilized to achieve the cargo release.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Programming Amphiphilic Peptoid Oligomers for Hierarchical Assembly and Inorganic Crystallization

Natural organisms make a wide variety of exquisitely complex, nano-, micro-, and macroscale structured materials in an energy-efficient and highly reproducible manner. During these processes, the information-carrying biomolecules (e.g., proteins, peptides, and carbohydrates) enable (1) hierarchical organization to assemble scaffold materials and execute high-level functions and (2) exquisite control over inorganic materials synthesis, generating biominerals whose properties are optimized for their functions. Inspired by nature, significant efforts have been devoted to developing functional materials that can rival those natural molecules by mimicking in vivo functions using engineered proteins, peptides, DNAs, sequence-defined synthetic molecules (e.g., peptoids), and other biomimetic polymers. Among them, peptoids, a new type of synthetic mimetics of peptides and proteins, have received particular attention because they combine the merits of both synthetic polymers (e.g., high chemical stability and efficient synthesis) and biomolecules (e.g., sequence programmability and biocompatibility). The lack of both chirality and hydrogen bonds in their backbone results in a highly designable peptoid-based system with reduced structural complexity and side chain-chemistry-dominated properties. Here in this Account, we present our recent efforts in this field by programming amphiphilic peptoid sequences for (1) the controlled self-assembly into different hierarchically structured nanomaterials with favorable properties and (2) manipulating inorganic (nano)crystal nucleation, growth, and assembly into superstructures. First, we designed a series of amphiphilic peptoids with controlled side chain chemistries that self-assembled into 1D highly stiff and dynamic nanotubes, 2D membrane-mimetic nanosheets, hexagonally patterned nanoribbons, and 3D nanoflowers. These crystalline nanostructures exhibited sequence-dependent properties and showed promise for different applications. The corresponding peptoid self-assembly pathways and mechanisms were also investigated by leveraging in situ atomic force microscopy studies and molecular dynamics simulations, which showed precise sequence dependency. Second, inspired by peptide- and protein-controlled formation of hierarchical inorganic nanostructures in nature, we developed peptoid-based biomimetic approaches for controlled synthesis of inorganic materials (e.g., noble metals and calcite), in which we took advantage of the substantial side chain chemistry of peptoids and investigated the relationship between the peptoid sequences and the morphology and growth kinetics of inorganic materials. For example, to overcome the challenges (e.g., complexity of protein- and peptide-folding, poor thermal and chemical stabilities) facing the area of protein- and peptide-controlled synthesis of inorganic materials, we recently reported the design of sequence-defined peptoids for controlled synthesis of highly branched plasmonic gold particles. Moreover, we developed a rule of thumb for designing peptoids that predictively enabled the morphological evolution from spherical to coral-shaped gold nanoparticles (NPs). With this Account, we hope to stimulate the research interest of chemists and materials scientists and promote the predictive synthesis of functional and robust materials through the design of sequence-defined synthetic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Strongly Coupled Exciton–Surface Lattice Resonances Engineer Long-Range Energy Propagation

Achieving propagation lengths in hybrid plasmonic systems beyond typical values of tens of micrometers is important for quantum plasmonics applications. Iin this paper, we report long-range optical energy propagation due to excitons in semiconductor quantum dots (SQDs) being strongly coupled to surface lattice resonance (SLRs) in silver nanoparticle arrays. Photoluminescence (PL) measurements provide evidence of an exciton-SLR (ESLR) mode extending at least 600 mu m from the excitation region. We also observe additional energy propagation with range well beyond the ESLR mode and with dependency on the coupling strength, g, between SQDs and SLR. Cavity quantum electrodynamics calculations capture the nature of the PL spectra for consistent g values, while coupled dipole calculations show a SQD number-dependent electric field decay profile consistent with the experimental spatial PL profile. Our results suggest an exciting direction wherein SLRs mediate long-range interactions between SQDs, having possible applications in optoelectronics, sensing, and quantum information science.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Observation and Control of Unidirectional Ballistic Dynamics of Nanoparticles at a Liquid–Gas Interface by 4D Electron Microscopy

Understanding and controlling the dynamics of active Brownian objects far from equilibrium are fundamentally important for emerging technologies such as artificial micro/nanomotors for drug deliveries and noninvasive microsurgery. However, direct observation and control of unidirectional propulsion of individual nanoscale objects are technically challenging due to the required spatiotemporal resolution. Here, we report in situ visualization and manipulation of unidirectional superfast ballistic dynamics of a single-photon-activated gold nanoparticle (NP) along the liquid–gas interface by four-dimensional electron microscopy (4D EM) at nanometer and nanosecond scales. We observed that, upon repetitive femtosecond laser excitation, the NP at the liquid–gas interface exhibits a continuously superfast unidirectional translation with a linear dependence of its root mean squared velocity (νrms) on either the laser fluence or repetition rate. Under a single femtosecond pulse excitation, the NP exhibits a superfast ballistic translation at the nanosecond time scale. Combined experiment and physical modeling reveals that the superfast unidirectional, ballistic translation is driven by unidirectional random impulsive forces arising from the nanobubbles (NBs) induced by enhanced laser heating as a result of plasmonic excitation, which is controllable by tuning the laser characteristics. Furthermore, this directional plasmonic NB-propulsion mechanism sheds light on the design of light-controllable artificially intelligent micro/nanomotor systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mechanistic Insights into Photocatalyzed H 2 Dissociation on Au Clusters

Localized surface plasmon resonances (LSPRs) have attracted much recent attention for their potential in promoting chemical reactions with light. However, the mechanism of LSPR-induced chemical reactions is still not clear, even for H 2 dissociation on metal nanoparticles. Here, we investigate the mechanism for photoinduced H 2 dissociation using a simple H 2 @Au 6 model. Our time-dependent density functional theory calculations indicate that the initial excitation is largely restricted to the metal cluster, involving intraband excitation that produces hot electrons (HEs). However, diabatization via overlapping orbitals reveals two types of nested electronic states, one involving excitations of the metallic electrons, namely, the HE states, and the other concerned with charge transfer (CT) to the adsorbate antibonding σ* orbital. Dissociation of H 2 thus takes place by transitions from the former to the latter. Quantum dynamics simulations on the diabatic CT states suggest rapid dissociation of H 2 , while no such dissociation occurs on diabatic HE states. Our research provides a clear physical picture of photoinduced H 2 dissociation on Au clusters, which has important implications in plasmonic facilitated photocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In-operando surface-sensitive probing of electrochemical reactions on nanoparticle electrocatalysts: Spectroscopic characterization of reaction intermediates and elementary steps of oxygen reduction reaction on Pt

In this paper we present an in-operando spectroscopic study of the reaction intermediates involved in ORR on electrified Pt nanoparticle electrocatalysts. To accomplish this, we have synthesized Ag-Pt core–shell nanoparticles, that contain a thin shell of Pt (~1 nm) uniformly deposited on a larger Ag core (~60 nm). We show that these nanostructures are ideal platforms for in-operando Plasmon Enhanced Raman Spectroscopy (PERS) of ORR on Pt. We combined these PERS studies with DFT calculations to assign the measured vibrational spectra to relevant surface intermediates as a function of electrocatalyst potential. Overall, these vibrational assignments were further verified and validated by performing PERS measurements using de-oxygenated and heavy oxygen (O 2 -18) saturated electrolyte. These studies allowed us to identity the presence of critical reaction intermediates (OH, O 2 , OOH, and H 2 O) as the function of operating voltage on the Pt surface and derive voltage-dependent elementary step mechanisms of the reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct Visualization of Laser-Induced Coalescence and Alloying of Au into Ag Nanowires

Noble metal nanocomposites with controlled morphology and composition have been largely useful in a wide variety of applications like catalysis, plasmonics, and biological applications. Herein, we show pulsed-laser-assisted fabrication of beaded Au-Ag nanowires with a variety of morphologies and compositions via coalescence and alloying of Au nanoparticles (NP) into a Ag nanowire (NW). Direct visualization of the evolution process with in situ laser heating transmission electron microscopy (ILH-TEM) leads to unambiguous insights into the mechanism of formation for the first time. Ag, being a soft material, melts at the surface to bridge the gap between the NP-NW, forming a cup-like morphology underneath the Au NP via capillary action. Progressive laser irradiation leads to wetting of the Au NP with Ag, forming an envelope around the NP. This is associated with the formation of a valley in Ag NW around the NP, which flattens gradually by partial embedding of the NP. Interdiffusion of Au into Ag and vice versa sets in at this stage, leading to the depletion of Au from the Au-rich NP region. Prolonged irradiation leads to gradual intermixing of Au-Ag forming beaded Au-doped Ag nanowires with homogeneous composition. Such a step-by-step understanding of the coalescence and alloying process has implications in nanowelding, which holds the future in designing efficient transparent conductors and printed electronics.

Isik, Tugba↗

Encoding hierarchical 3D architecture through inverse design of programmable bonds

The ability to fabricate materials and devices at small scales by design has resulted in tremendous technological progress. However, the need for engineered three-dimensional (3D) nanoscale materials requires new strategies for organizing nanocomponents. Here we demonstrate an inverse design approach for the assembly of nanoparticles into hierarchically ordered 3D organizations using DNA voxels with directional, addressable bonds. By identifying intrinsic symmetries in repeating mesoscale structural motifs, we prescribe a set of voxels, termed a mesovoxel, that are assembled into target 3D crystals. The relationship between different degrees of encoded information used for voxel bonds and the fidelity of assembly is investigated using experimental and computational methods. We apply this assembly strategy to create periodic 3D nanoparticle ordered organizations, including structures with low-dimensional elements, helical motifs, a nanoscale analogue of a face-centred perovskite crystal and a distributed Bragg reflector based on a crystal with plasmonic and photonic length-scale regimes.

36 MATERIALS SCIENCE↗

Shape-Controlled Synthesis of Copper Nanocrystals for Plasmonic, Biomedical, and Electrocatalytic Applications

As a metal that can occur in nature in the elemental form, copper (Cu) has been used by humans since ca. 8000 BC. With most properties matching those of Ag and Au, Cu has played a more significant role in commercial applications owing to its much higher (the 25th among all elements) abundance in Earth’s crust and thus more affordable price. In addition to its common use as a conductor of heat and electricity, it is a constituent of various metal alloys for hardware, coins, strain gauges, and thermocouples. Bulk Cu is also widely utilized as a building material. When downsized to the nanoscale, Cu and Cu-based structures have found widespread use in applications ranging from electronics to optoelectronics, plasmonics, catalysis, sensing, and biomedicine. Besides Ag and Au, for example, Cu is another metal known for its localized surface plasmon resonance (LSPR) in the visible and near-infrared regions when prepared as nanocrystals. As a potential replacement for indium–tin oxide (ITO) films, polymer coatings containing Cu nanowires are strong candidates for the fabrication of transparent and flexible electrodes key to touchscreen display and related applications. The commercial catalysts for water–gas shift and gas detoxification reactions are also based on Cu nanoparticles. Most recently, Cu nanocrystals have attracted considerable interest for their superior selectivity toward hydrocarbons and multicarbon species during the electrochemical reduction of CO 2 . The success of all these applications critically depends on our ability to control the shape and surface structure of the nanocrystals. Relative to Ag and Au, it is more challenging to generate Cu-based nanocrystals using colloidal methods due to its lower reduction potential and greater vulnerability to oxidation. Here, in this account, we discuss recent progress in the colloidal synthesis of Cu nanocrystals with controlled shapes for plasmonic, biomedical, and catalytic applications. With glucose serving as a reducing agent, Cu nanocrystals bearing a twinned or single-crystal structure can be synthesized using an aqueous system with the assistance of hexadecylamine (HDA). In this synthetic protocol, HDA not only passivates the surface to protect the nanocrystals from oxidation but also manipulates the reduction kinetics of Cu(II) precursor through coordination and an increase of solution pH. Typical products include nanocubes and penta-twinned nanowires whose surfaces are dominated by {100} facets. When seeds produced either in situ or ex situ are introduced, Cu-based nanocrystals featuring a singly twinned, core–shell, or Janus structure can be readily synthesized. Aside from segmented structures, Cu-based alloys with various noble metals can be synthesized through coreduction or a galvanic replacement reaction with preformed Cu nanocrystals. By controlling the size and/or shape of Cu nanocrystals, their LSPR peaks can be tuned into the near-infrared region, making them promising candidates for optical imaging contrast enhancement and photothermal treatment. The inclusion of the 64 Cu isotope makes them immediately useful in positron emission tomography and thus image-guided therapy. The surface structure, elemental distribution, and valence state of Cu-based nanocrystals can all be tailored to augment their electrocatalytic performance. It is hoped that this Account will inspire more studies into the development of rational methods capable of producing Cu-based nanocrystals with diverse and well-controlled shapes, internal structures, and compositions for a broader range of applications.

36 MATERIALS SCIENCE↗

Atmospheric-pressure ammonia synthesis on AuRu catalysts enabled by plasmon-controlled hydrogenation and nitrogen-species desorption

The Haber–Bosch process for ammonia synthesis contributes up to ~3% of global greenhouse gas emissions. Plasmonic catalysts strongly concentrate light and can alter the reaction intermediates via out-of-equilibrium processes, providing the potential for an alternative, less-energy-intensive pathway to synthesize ammonia. Here, in this study, we show that gold-ruthenium (AuRu) bimetallic nanoparticles can synthesize ammonia at room temperature and pressure using visible light. We create AuRu alloys with varying compositions and achieve ammonia production rates of ~60 μmol per gram of catalyst bed per hour. In situ infrared spectroscopy reveals that light accelerates the hydrogenation of nitrogen intermediates compared to conventional thermal catalysis. Through computational modelling, we demonstrate that photo-excited electrons enable associative hydrogenation pathways for nitrogen activation rather than direct nitrogen–nitrogen bond breaking. This light-assisted mechanism requires both hydrogen and light working together to overcome the nitrogen activation barrier, mimicking how biological enzymes produce ammonia naturally and providing fundamental insights for developing sustainable, energy-efficient chemical synthesis.

Yuan, Lin [Stanford Univ., CA (United States)] (OR↗

Localized Orbital Excitation Drives Bond Formation in Plasmonic Catalysis

Localized surface plasmons generated on metallic nanostructures can be used to accelerate molecular transformations; however, the efficiency is limited by the challenge to control the energy/charge transfer at the interfaces. Here, we combine density functional theory (DFT) calculations and experiments to reveal the mechanism of nitrophenol reduction on Au nanoparticles under visible-light irradiation and propose a strategy to further enhance the reaction rates. DFT calculations show a reduced activation barrier under electronic excitation on Au(111), thus explaining the measured higher rates under visible-light irradiation. Furthermore, we propose a heterostructure with Au nanoparticles covered by a thin film of hexagonal boron nitride; the latter is used to decouple the molecular orbitals from the metal to enable charge localization in the molecule. DFT calculations show that, by this electronic decoupling, the activation barrier can be lowered by a factor of five. Furthermore, this work thus provides a valuable strategy for optimizing catalytic efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗