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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Metal coated articles comprising a refractory metal region and a platinum-group metal region, and related methods

A metal coated article includes a platinum-group metal region adjacent a refractory metal region, which is adjacent a substrate comprising an inorganic material. A refractory metal carbide layer is adjacent the substrate and the refractory metal layer is adjacent the refractory metal carbide layer. The platinum-group metal region comprises a refractory metal/platinum-group metal layer and a platinum-group metal layer. Related methods are also disclosed.

Tripathy, Prabhat K.↗
DOE OSTI2023

Ceria Incorporation in Sinter-Resistant Platinum-Based Catalysts

Platinum group metals (PGM) are widely used for exhaust emission abatement. Sintering during the high-temperature emission control conditions decreases noble metal utilization efficiency. Efficient use of scarce noble metals requires sinter-resistant catalysts. Here we extend an approach to synthesize catalysts consisting of platinum nanoparticles encapsulated in a mixture of cerium and aluminum oxides (Pt@Al 2 O 3 -CeO 2 ). We tested the activity of this catalyst toward carbon monoxide, propene, and propane oxidation chosen as model oxidation reactions for emission control catalysts. Pt@Al 2 O 3 -CeO 2 catalysts demonstrated similar activity and stability upon aging as the comparison system without ceria, Pt@Al 2 O 3 , while maintaining small Pt nanoparticles and ceria crystallites. Additionally, we studied the influence of various thermal treatments on CO oxidation activity and determined that a steam treatment can activate low temperature CO oxidation activity of Pt@Al 2 O 3 -CeO 2 . STEM-EDS analysis revealed that thermal treatments led to the co-location of Pt and CeO 2 and temperature programmed-reduction analysis revealed that the steam treatment specifically enhanced CO oxidation activity through surface reduction of the CeO 2 . As a result, we demonstrate the versatility of this encapsulation approach to generate mixed metal-oxide supports with improved metal-support interactions without hindering nanoparticle stability.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

A self-adjusting platinum surface for acetone hydrogenation

We show that platinum displays a self-adjusting surface that is active for the hydrogenation of acetone over a wide range of reaction conditions. Reaction kinetics measurements under steady-state and transient conditions at temperatures near 350 K, electronic structure calculations employing density-functional theory, and microkinetic modeling were employed to study this behavior over supported platinum catalysts. The importance of surface coverage effects was highlighted by evaluating the transient response of isopropanol formation following either removal of the reactant ketone from the feed, or its substitution with a similarly structured species. The extent to which adsorbed intermediates that lead to the formation of isopropanol were removed from the catalytic surface was observed to be higher following ketone substitution in comparison to its removal, indicating that surface species leading to isopropanol become more strongly adsorbed on the surface as the coverage decreases during the desorption experiment. This phenomenon occurs as a result of adsorbate–adsorbate repulsive interactions on the catalyst surface which adjust with respect to the reaction conditions. Reaction kinetics parameters obtained experimentally were in agreement with those predicted by microkinetic modeling when the binding energies, activation energies, and entropies of adsorbed species and transition states were expressed as a function of surface coverage of the most abundant surface intermediate (MASI, C 3 H 6 OH*). It is important that these effects of surface coverage be incorporated dynamically in the microkinetic model (e.g., using the Bragg–Williams approximation) to describe the experimental data over a wide range of acetone partial pressures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Photodriven Elimination of Chlorine From Germanium and Platinum in a Dinuclear Pt II →Ge IV Complex

Searching for a connection between the two-electron redox behavior of Group-14 elements and their possible use as platforms for the photoreductive elimination of chlorine, we have studied the photochemistry of [(o-(Ph 2 P)C 6 H 4 ) 2 Ge IV Cl 2 ]Pt II Cl 2 and [(o-(Ph 2 P)C 6 H 4 ) 2 ClGe III ]Pt III Cl 3 , two newly isolated isomeric complexes. These studies show that, in the presence of a chlorine trap, both isomers convert cleanly into the platinum germyl complex [(o-(Ph 2 P)C 6 H 4 ) 2 ClGe III ]Pt I Cl with quantum yields of 1.7 % and 3.2 % for the Ge IV –Pt II and Ge III –Pt III isomers, respectively. Conversion of the Ge IV –Pt II isomer into the platinum germyl complex is a rare example of a light-induced transition-metal/main-group-element bond-forming process. Additionally, transient-absorption-spectroscopy studies carried out on the Ge III –Pt III isomer point to a ligand arene–Cl. charge-transfer complex as an intermediate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Focused ion beam deposited carbon-platinum nanowires for cryogenic resistive thermometry

The study of thermal effects, both classical and quantum, at cryogenic temperatures requires the use of on-chip, local, high-sensitivity thermometry. Carbon-platinum composites fabricated using focused ion beam (FIB) assisted deposition form a granular structure which is shown in this study to be uniquely suited for this application. Carbon-platinum thermometers deposited using a 24 pA ion beam current have high sensitivities below 1 K, comparable to the best cryogenic thermometers. In addition, these thermometers can be accurately placed to within 10s of nanometers on the chip using a mask-free process. Furthermore, they also have a weak magnetic field dependence, 3% change in resistance with applied magnetic fields from 0 to 8 T. Finally, these thermometers are integrable into a variety of nanoscale devices due to the existing wide spread use of FIB.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Strain-Modulated Platinum–Palladium Nanowires for Oxygen Reduction Reaction

Electrocatalytic activity of alloy nanocatalytsts can be manipulated effectively by tuning their physical properties (ensemble, geometric, and ligand effects) to afford optimal surface structure and compositions for proton exchange membrane fuel cell (PEMFC) application. Herein, highly catalytic platinum-palladium nanowires (Pt n Pd 100-n NWs) with a subtle lattice strain and Boerdijk-Coxeter helix type morphology are synthesized through a surfactant-free, thermal single phase solvent method. X-ray diffraction results show that Pt n Pd 100-n NWs are exposed through the (111) facets and their shrinking or expanding lattice parameters can be modulated by the alloy compositions. Electrochemical results reveal that their high catalytic activity correlates with the lattice shrinking, facets, and bimetallic compositions, showing higher activity when the ratio of Pt and Pd is similar to ~78:22, which is further supported by DFT results. Compared to the nanoparticle type platinum-palladium alloyed catalysts with similar metal compositions (Pt n Pd 100-n NPs), the Pt n Pd 100-n NWs exhibit significantly improved electrocatalytic activity and stability for the oxygen reduction reaction. Our findings open new strategies to design the highly active and stable alloy nanocatalysts with controllable compositions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Supported Platinum Nanoparticles Catalyzed Carbon–Carbon Bond Cleavage of Polyolefins: Role of the Oxide Support Acidity

Supported platinum nanoparticle catalysts are known to convert polyolefins to high-quality liquid hydrocarbons using hydrogen under relatively mild conditions. To date, few studies using platinum grafted onto various metal oxide (M x O y ) supports have been undertaken to understand the role of the acidity of the oxide support in the carbon-carbon bond cleavage of polyethylene under consistent catalytic conditions. Specifically, two Pt/M x O y catalysts (M x O y = SrTiO 3 and SiO 2 -Al 2 O 3 ; Al = 3.0 wt %, target Pt loading 2 wt % Pt similar to 1.5 nm), under identical catalytic polyethylene hydrogenolysis conditions (T = 300 degree celsius, P(H 2 ) = 170 psi, t = 24 h; M w = similar to 3,800 g/mol, M n = similar to 1,100 g/mol, D = 3.45, N branch/100C = 1.0), yielded a narrow distribution of hydrocarbons with molecular weights in the range of lubricants (M w = < 600 g/mol; M n < 400 g/mol; D = 1.5). While Pt/SrTiO 3 formed saturated hydrocarbons with negligible branching, Pt/SiO 2 -Al 2 O 3 formed partially unsaturated hydrocarbons (<1 mol % alkenes and similar to 4 mol % alkyl aromatics) with increased branch density (N branch/100C = 5.5). Further investigations suggest evidence for a competitive hydrocracking mechanism occurring alongside hydrogenolysis, stemming from the increased acidity of Pt/SiO 2 -Al 2 O 3 compared to Pt/SrTiO 3 . Additionally, the products of these polymer deconstruction reactions were found to be independent of the polyethylene feedstock, allowing the potential to upcycle polyethylenes with various properties into a value-added product.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Designing the Platinum Catalyst Layer for Improved Performance and Durability in Anion Exchange Membrane Water Electrolysis

To lower the cost of hydrogen produced by anion exchange membrane water electrolysis (AEMWE), it is critical to reduce the use of platinum group metal (PGM) catalysts within the device. While iridium has been successfully replaced with PGM-free catalysts at the anode, platinum-based (Pt) cathode catalysts are still required to meet the activity and durability targets. This study investigates the impact of commercial Pt/C catalyst loading, ionomer type and content, and electrode fabrication method on the cathode catalyst layer properties and AEMWE performance with the aim of determining the feasibility of reduced Pt loadings. While increased Pt loading is found to improve beginning-of-life performance, the effects are minimal above 0.6 mg/cm 2 . Ink characterization shows that ionomer type and content affect the ink stability, particle size, and percent of unbound ionomer, which further impact the homogeneity of the sprayed catalyst layers. The 5% PiperION cathode exhibited the highest performance, which may be attributed to a balance between the small particle size and the low proportion of unbound ionomer, minimizing kinetic and transport losses. Theoretical calculations show that the ionomers interact differently with the Pt surface, causing different surface charges and water adsorption strength and activating different mechanisms for hydrogen evolution. Pt-PiperION lowered the enthalpy of water-splitting by 0.1 eV compared to Pt alone and allowed for equal site access between adsorbed H* and OH* (both adsorbed at circa −2.2 eV). Although catalyst-coated membrane (CCM) fabrication techniques are desirable for scale-up, no performance enhancement is observed compared with the catalyst-coated substrate approach. Durability, as measured by degradation rates, Pt loss, and catalyst layer restructuring, was found to improve with increased Pt loadings, higher ionomer content, and CCM architectures. These findings provide important insight into the significant role of the cathode in AEMWE and strategies for maintaining the performance with low Pt loading or PGM-free catalysts.

08 HYDROGEN↗
DOE OSTI2023

Synthesis, Structure, and Photophysical Properties of Platinum Compounds with Thiophene-Derived Cyclohexyl Diimine Ligands

Platinum(II) and platinum(IV) compounds were prepared by the stereoselective and regioselective reactions of thiophene-derived cyclohexyl diimine C^N^N-ligands with [Pt 2 Me 4 (μ-SMe 2 ) 2 ]. Newly synthesized ligands were characterized by NMR spectroscopy and elemental analysis, and Pt(II)/Pt(IV) compounds were characterized by NMR spectroscopy, elemental analysis, high-resolution mass spectrometry, and single-crystal X-ray diffraction. UV–vis absorbance and photoluminescence measurements were performed on newly synthesized complexes, as well as structurally related Pt(II)/Pt(IV) compounds with benzene-derived cyclohexyl diimine ligands, in dichloromethane solution, as solids, and as 5% by weight PMMA-doped films. DFT and TD-DFT calculations were performed, and the results were compared with the observed spectroscopic properties of the newly synthesized complexes. X-ray total scattering measurements and real space pair distribution function analysis were performed on the synthesized complexes to examine the local- and intermediate-range atomic structures of the emissive solid states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nickel–Platinum Nanoparticles as Peroxidase Mimics with a Record High Catalytic Efficiency

While nanoscale mimics of peroxidase have been extensively developed over the past decade or so, their catalytic efficiency as a key parameter has not been substantially improved in recent years. Herein, we report a class of highly efficient peroxidase mimic–nickel–platinum nanoparticles (Ni–Pt NPs) that consist of nickel-rich cores and platinum-rich shells. The Ni–Pt NPs exhibit a record high catalytic efficiency with a catalytic constant (K cat ) as high as 4.5 × 10 7 s –1 , which is ~46- and 10 4 -fold greater than the K cat values of conventional Pt nanoparticles and natural peroxidases, respectively. Density functional theory calculations reveal that the unique surface structure of Ni–Pt NPs weakens the adsorption of key intermediates during catalysis, which boosts the catalytic efficiency. Furthermore, the Ni–Pt NPs were applied to an immunoassay of a carcinoembryonic antigen that achieved an ultralow detection limit of 1.1 pg/mL, hundreds of times lower than that of the conventional enzyme-based assay.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Acid anion electrolyte effects on platinum for oxygen and hydrogen electrocatalysis

Platinum is an important material with applications in oxygen and hydrogen electrocatalysis. To better understand how its activity can be modulated through electrolyte effects in the double layer microenvironment, herein we investigate the effects of different acid anions on platinum for the oxygen reduction/evolution reaction (ORR/OER) and hydrogen evolution/oxidation reaction (HER/HOR) in pH 1 electrolytes. Experimentally, we see the ORR activity trend of HClO 4 > HNO 3 > H 2 SO 4 , and the OER activity trend of HClO 4 > HNO 3 ~ H 2 SO 4 . HER/HOR performance is similar across all three electrolytes. Notably, we demonstrate that ORR performance can be improved 4-fold in nitric acid compared to in sulfuric acid. Assessing the potential-dependent role of relative anion competitive adsorption with density functional theory, we calculate unfavorable adsorption on Pt(111) for all the anions at HER/HOR conditions while under ORR/OER conditions ClO$^{-}_{4}$ binds the weakest followed by NO$^{-}_{3}$ and SO$^{2-}_{4}$. Our combined experimental-theoretical work highlights the importance of understanding the role of anions across a large potential range and reveals nitrate-like electrolyte microenvironments as interesting possible sulfonate alternatives to mitigate the catalyst poisoning effects of polymer membranes/ionomers in electrochemical systems. These findings help inform rational design approaches to further enhance catalyst activity via microenvironment engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electrophoretic Deposition of Platinum Nanoparticles using Ethanol-Water Mixtures Significantly Reduces Neural Electrode Impedance

We report platinum electrodes are critical components in many biomedical devices, an important example being implantable neural stimulation or recording electrodes. However, upon implantation, scar tissue forms around the electrode surface, causing unwanted deterioration of the electrical contact. We demonstrate that sub-monolayer coatings of platinum nanoparticles (PtNPs) applied to 3D neural electrodes by electrophoretic deposition (EPD) can enhance the electrode's active surface area and significantly lower its impedance. In this work we use ethanol-water mixtures as the EPD solvent, in contrast to our previous studies carried out in water. We show that EPD coating in 30 vol.% ethanol improves the device's electrochemical performance. Computational mesoscale multiparticle simulations were for the first time applied to PtNP-on-Pt EPD, revealing correlations between ethanol concentration, electrochemical properties, and coating homogeneity. Thereto, this optimum ethanol concentration (30 vol.%) balances two opposing trends: (i) the addition of ethanol reduces water splitting and gas bubble formation, which benefits surface coverage, and (ii) increased viscosity and reduced permittivity occur at high ethanol concentrations, which impair the coating quality and favoring clustering. A seven-fold increase in active surface area and significantly reduced in vitro impedance of the nano-modified neural stimulation electrode surfaces highlight the influence of ethanol-water mixtures in PtNP EPD.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synthesis of Platinum Nanoparticles Supported on Fused Nanosized Carbon Spheres Derived from Sustainable Source for Application in a Hydrogen Generation Reaction

The dwindling supply of fossil fuels has prompted the search for an alternative energy source that could effectively replace them. Potential renewable energy sources such as solar, wind, tidal, and geothermal are all promising but each has its own drawbacks. Hydrogen gas on the other hand can be combusted to produce energy with only water as a byproduct and can be steadily generated via the aqueous media hydrolysis reaction of Sodium Borohydride (NaBH 4 ). This study successfully synthesized fused carbon spheres derived from sugar and decorated them with platinum nanoparticles to form a novel composite material (PtFCS) for catalyzing this reaction. The platinum nanoparticles were produced by reducing chloroplatinic acid in a solution with sodium borohydride and using sodium citrate as a capping agent for the nanoparticles. Transmission electron microscopy (TEM), Energy-dispersive X-ray spectroscopy (EDS), Fourier-transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD) were used to characterize and determine the size and shape of the Pt nanoparticles (PtNPs) and fused carbon spheres. TEM was able to determine the average size of the fused carbon spheres to be 200 nm and the average size for the PtNPs to be 2–3 nm. The PtFCS composite was tested for its ability to catalyze the hydrolysis of NaBH 4 under various reaction conditions including various solution pH, various temperatures, and various dosages of sodium borohydride. The catalyst was found to perform the best under acidic solution conditions (pH 6), producing hydrogen at a rate of 0.0438 mL/mg cat ·min. The catalyst was determined to have an activation energy of 53.0 kJ/mol and could be used multiple times in succession with no loss in the volume of hydrogen produced. This sugar-derived composite catalyst shows promise and could be implemented as a sustainable catalyst for the generation of hydrogen fuel.

36 MATERIALS SCIENCE↗
NASA NTRS2013

Robust Platinum Resistor Thermometer (PRT) Sensors and Reliable Bonding for Space Missions

Platinum resistance thermometers (PRTs) provide accurate temperature measurements over a wide temperature range and are used extensively on space missions due to their simplicity and linearity. A standard on spacecraft, PRTs are used to provide precision temperature control and vehicle health assessment. This paper reviews the extensive reliability testing of platinum resistor thermometer sensors (PRTs) and bonding methods used on the Mars Science Laboratory (MSL) mission and for the upcoming Soil Moisture Active Passive (SMAP) mission. During the Mars Exploration Rover (MER) mission, several key, JPL-packaged PRTs failed on those rovers prior to and within 1-Sol of landing due to thermally induced stresses. Similar failures can be traced back to other JPL missions dating back thirty years. As a result, MSL sought out a PRT more forgiving to the packaging configurations used at JPL, and extensively tested the Honeywell HRTS-5760-B-U-0-12 sensor to successfully demonstrate suitable robustness to thermal cycling. Specifically, this PRT was cycled 2,000 times, simulating three Martian winters and summers. The PRTs were bonded to six substrate materials (Aluminum 7050, treated Magnesium AZ231-B, Stainless Steel 304, Albemet, Titanium 6AL4V, and G-10), using four different aerospace adhesives--two epoxies and two silicones--that conformed to MSL's low out-gassing requirements. An additional epoxy was tested in a shorter environmental cycling test, when the need for a different temperature range adhesive was necessary for mobility and actuator hardware late in the fabrication process. All of this testing, along with electrostatic discharge (ESD) and destructive part analyses, demonstrate that this PRT is highly robust, and not subject to the failure of PRTs on previous missions. While there were two PRTs that failed during fabrication, to date there have been no in-flight PRT failures on MSL, including those on the Curiosity rover. Since MSL, the sensor has gone through a change in construction such that the manufacturer significantly restricts the minimum temperature. However, significant subsequent testing was performed with this new version of the part to show that it indeed is still robust to at least Mars minimum temperatures of -135 degrees Centigrade. The additional completed testing will be described. This work has resulted in a successful sensor package qualification and a reliable bonding method suitable for use over large temperature extremes

Platinum Resistor Thermometer (PRT)↗
DOE OSTI2021

Photodriven Elimination of Chlorine From Germanium and Platinum in a Dinuclear Pt II →Ge IV Complex

Abstract Searching for a connection between the two‐electron redox behavior of Group‐14 elements and their possible use as platforms for the photoreductive elimination of chlorine, we have studied the photochemistry of [( o ‐(Ph 2 P)C 6 H 4 ) 2 Ge IV Cl 2 ]Pt II Cl 2 and [( o ‐(Ph 2 P)C 6 H 4 ) 2 ClGe III ]Pt III Cl 3 , two newly isolated isomeric complexes. These studies show that, in the presence of a chlorine trap, both isomers convert cleanly into the platinum germyl complex [( o ‐(Ph 2 P)C 6 H 4 ) 2 ClGe III ]Pt I Cl with quantum yields of 1.7 % and 3.2 % for the Ge IV –Pt II and Ge III –Pt III isomers, respectively. Conversion of the Ge IV –Pt II isomer into the platinum germyl complex is a rare example of a light‐induced transition‐metal/main‐group‐element bond‐forming process. Finally, transient‐absorption‐spectroscopy studies carried out on the Ge III –Pt III isomer point to a ligand arene–Cl . charge‐transfer complex as an intermediate.

Karimi, Mohammadjavad↗
DOE OSTI2021

Study of the Hydrogen Pretreatment of Gallium and Platinum Promoted ZSM-5 for the Ethane Dehydroaromatization Reaction

Here, the performances of gallium and platinum promoted ZSM-5 catalysts, fresh and reduced, were studied for the dehydroaromatization of ethane to aromatics. Fresh and reduced 2% Ga/ZSM-5, 1.5% Ga–0.5% Pt/ZSM-5, and 0.5% Pt/ZSM-5 were tested in a fixed-bed reactor system at 615 °C for 2 h time on stream. It was observed that the hydrogen reduction of the fresh Pt-containing catalysts led to an increase in catalytic conversion. The addition of platinum to the gallium catalyst resulted in an increase in the reducibility of the Ga species on the surface of the zeolite. The GaPt catalysts exhibited an increase in ethane conversion and the stability of aromatic production selectivity over the Ga and Pt catalysts. The as-prepared fresh catalysts were characterized by ICP and BET methods. The fresh and reduced catalysts were further analyzed by XRD, H 2 -TPR, XPS, pyridine DRIFTS, TGA, and TEM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dislocation-Activated Low Platinum-Loaded PtCu Nanoparticles Welded onto the Substrate for Practical Acidic Hydrogen Generation

Although transition metal (M) alloying with platinum (Pt) is a promising approach to reduce the Pt dosage required in the hydrogen evolution reaction (HER), the catalytic activity and durability of PtM alloy are often unsatisfactory for acidic HER, especially at high currents, due to a reduced number of highly active sites (Pt) at the atomic level and challenges in stabilizing them to prevent detachment and aggregation. Herein, we report a robust functional structure integrated electrode (D-PtCu/CF) with abundant edge dislocations and very low platinum content (0.1 mg cm -2 ) to achieve high activity and stability in acidic HER within a proton exchange membrane water electrolysis cell (PEMWE). D-PtCu/CF exhibits high Pt mass activity (10.28 A mg Pt -1 ) and excellent operational stability (negligible decay after 200 h). X-ray absorption spectroscopy and in situ electrochemical experiments reveal that the lattice distortion caused by edge dislocations in PtCu mainly affects Pt atoms by compressing strain, reducing their ability to adsorb H. At the same time, Cu atoms are subjected to tensile strain, enhancing the bonding between Cu and H. Therefore, edge dislocations not only improve the intrinsic catalytic activity of Pt atoms but also increase the number of active sites (Cu) available for hydrogen adsorption, which synergistically accelerates the kinetics of the HER reaction. Finally, the PEMWE employing the D-PtCu/CF catalytic electrode can operate stably for 100 h at an industrial-level current density of 500 mA cm -2 with 1.63 V.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Density Functional Tight Binding Insights into Plasmonic Silver–Platinum Nanoparticles and Alloys for Enhanced Photocatalysis

Developing accurate and efficient Slater-Koster (SK) tight-binding parameter sets is essential for quantum plasmonic studies of alloyed metal nanoparticles, as conventional time dependent density functional theory (TD-DFT) calculations are computationally prohibitive for larger clusters. In this work, we develop and validate density functional tight binding (DFTB) parameter sets for both ground state (GS-SK) and excited state (ES-SK) calculations to study the structural, electronic, and optical properties of silver (Ag), platinum (Pt), and Ag–Pt nanoalloys. Our investigation of the ground state properties demonstrates that the GS-SK parameters enable DFTB to closely reproduce the electronic structures of platinum clusters with diverse sizes and geometries – showing qualitative agreement with DFT for density of states (DOS) profiles and energy levels. The ES-SK parameters accurately describe excited-state properties compared to TD-DFT reference calculations, including the broad, featureless absorption profiles of Pt that are dominated by interband transitions. Using the ES-SK parameters within a real-time TD-DFTB framework, we compute size-dependent optical absorption spectra of Ag, Pt and Ag-Pt nanocubes containing up to 1099 atoms (size ∼4.18 nm). A detailed study of Ag–Pt and Pt-Ag core–shell nanoparticles shows quenching of the Ag plasmon resonance even at monolayer coverage for Ag-Pt, but not for Pt-Ag. We also show how to define submonolayer Ag-core Pt-shell cubic structures that have similar optical properties to those generated experimentally for much larger particles, which offers potential for describing plasmon-enhanced photocatalysis. Collectively, the GS-SK and ES-SK parameter sets provide an accurate, computationally efficient approach for modeling the complex optical and electronic behavior of noble–transition metal nanostructures and their alloys.

SPR↗