Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Surface Science”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Roadmap for Photonics with 2D Materials

Triggered by advances in atomic-layer exfoliation and growth techniques, along with the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or a few atomic layers, two-dimensional (2D) materials such as graphene, transition metal dichalcogenides (TMDs), and other van der Waals (vdW) crystals now constitute a broad research field expanding in multiple directions through the combination of layer stacking and twisting, nanofabrication, surface-science methods, and integration into nanostructured environments. Photonics encompasses a multidisciplinary subset of those directions, where 2D materials contribute remarkable nonlinearities, long-lived and ultraconfined polaritons, strong excitons, topological and chiral effects, susceptibility to external stimuli, accessibility, robustness, and a completely new range of photonic materials based on layer stacking, gating, and the formation of moiré patterns. These properties are being leveraged to develop applications in electro-optical modulation, light emission and detection, imaging and metasurfaces, integrated optics, sensing, and quantum physics across a broad spectral range extending from the far-infrared to the ultraviolet, as well as enabling hybridization with spin and momentum textures of electronic band structures and magnetic degrees of freedom. The rapid expansion of photonics with 2D materials as a dynamic research arena is yielding breakthroughs, which this Roadmap summarizes while identifying challenges and opportunities for future goals and how to meet them through a wide collection of topical sections prepared by leading practitioners.

2D materials↗
DOE OSTI2023

Water dissociation at the water–rutile TiO 2 (110) interface from ab initio-based deep neural network simulations

The interaction of water with TiO 2 surfaces is of crucial importance in various scientific fields and applications, from photocatalysis for hydrogen production and the photooxidation of organic pollutants to self-cleaning surfaces and bio-medical devices. In particular, the equilibrium fraction of water dissociation at the TiO 2 –water interface has a critical role in the surface chemistry of TiO 2 , but is difficult to determine both experimentally and computationally. Among TiO 2 surfaces, rutile TiO 2 (110) is of special interest as the most abundant surface of TiO 2 ’s stable rutile phase. While surface-science studies have provided detailed information on the interaction of rutile TiO 2 (110) with gas-phase water, much less is known about the TiO 2 (110)–water interface, which is more relevant to many applications. In this work, we characterize the structure of the aqueous TiO 2 (110) interface using nanosecond timescale molecular dynamics simulations with ab initio-based deep neural network potentials that accurately describe water/TiO 2 (110) interactions over a wide range of water coverages. Simulations on TiO 2 (110) slab models of increasing thickness provide insight into the dynamic equilibrium between molecular and dissociated adsorbed water at the interface and allow us to obtain a reliable estimate of the equilibrium fraction of water dissociation. We find a dissociation fraction of 22 ± 6% with an associated average hydroxyl lifetime of 7.6 ± 1.8 ns. These quantities are both much larger than corresponding estimates for the aqueous anatase TiO 2 (101) interface, consistent with the higher water photooxidation activity that is observed for rutile relative to anatase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The 2022 applied physics by pioneering women: a roadmap

Abstract Women have made significant contributions to applied physics research and development, and their participation is vital to continued progress. Recognizing these contributions is important for encouraging increased involvement and creating an equitable environment in which women can thrive. This Roadmap on Women in Applied Physics, written by women scientists and engineers, is intended to celebrate women’s accomplishments, highlight established and early career researchers enlarging the boundaries in their respective fields, and promote increased visibility for the impact women have on applied physics research. Perspectives cover the topics of plasma materials processing and propulsion, super-resolution microscopy, bioelectronics, spintronics, superconducting quantum interference device technology, quantum materials, 2D materials, catalysis and surface science, fuel cells, batteries, photovoltaics, neuromorphic computing and devices, nanophotonics and nanophononics, and nanomagnetism. Our intent is to inspire more women to enter these fields and encourage an atmosphere of inclusion within the scientific community.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Active site identification and CO oxidation in UiO-66-XX thin films

Metal-organic frameworks (MOFs) offer an intrinsically porous and chemically tunable platform for gas adsorption, separation, and catalysis. Herein we investigate thin film derivatives of the well-studied Zr–O based MOF powders to understand their adsorption properties and reactivity with their adaption to thin films, involving diverse functionality with the incorporation of different linker groups and the inclusion of embedded metal nanoparticles: UiO-66, UiO-66-NH 2 , and Pt@UiO-66-NH 2 . Using transflectance IR spectroscopy, we determine the active sites in each film upon consideration of the acid-base properties of the adsorption sites and guest species, and perform metal-based catalysis with CO oxidation of a Pt@UiO-66-NH 2 film. Our study shows how surface science characterization techniques can be used to characterize the reactivity and the chemical and electronic structure of MOFs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

X-ray photoelectron spectroscopy data from lightly Pd doped TiO 2 anatase nanoparticles

Here, two sets of XPS spectra from ≈13 nm slightly Pd-doped anatase TiO 2 particles are reported. Anatase is the most stable form of TiO 2 for small particles, and these spectra are the first spectra from nano-sized anatase to appear in Surface Science Spectra. The high resolution Ti 2p spectrum has an extended range showing important loss features not appearing in most of the earlier data records. The O 1s spectrum also has loss features often ignored, and in this case, the loss features are overlapped by some of the Ti 2s peak features that complicate quantitative analysis. The spectra reported here were used as example spectra in a guide to backgrounds in XPS, and the availability of these spectra in digital form allows LRH-analysts to compare their background selections and analysis approach to those discussed in the guide.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Supertwisted spirals of layered materials enabled by growth on non-Euclidean surfaces

Using curves to make twists The growth of layered materials on flat substrates usually occurs in stacked layers, although defects or a lattice mismatch can induce strains that distort the shape of subsequent layers. However, these effects are usually small and can be uncontrolled. Zhao et al. now demonstrate the possibility of synthesizing multilayers of two-dimensional materials with certain twists between the layers induced by the presence of screw dislocations in combination with curved substrate surfaces. Different twist angles are achieved by varying the amount of nonplanarity and the character (conical or hyperbolic) of the surface. Science , this issue p. 442

Science & Technology - Other Topics↗
DOE OSTI2025

Nickel promotes selective ethylene epoxidation on silver

Over the last 80 years, chlorine (Cl) has been the primary promoter of the ethylene epoxidation reaction valued at ~40 billion USD per year, providing a ~25% selectivity increase over unpromoted silver (Ag) (~55%). Promoters such as cesium, rhenium, and molybdenum each add a few percent of selectivity enhancements to achieve 90% overall, but their codependence on Cl makes optimizing and understanding their function complex. Here, we took a theory-guided, single-atom alloy approach to identify nickel (Ni) as a dopant in Ag that can facilitate selective oxidation by activating molecular oxygen (O 2 ) without binding oxygen (O) too strongly. Surface science experiments confirmed the facile adsorption/desorption of O 2 on NiAg, as well as demonstrating that Ni serves to stabilize unselective nucleophilic oxygen. Supported Ag catalyst studies revealed that the addition of Ni in a 1:200 Ni to Ag atomic ratio provides a ~25% selectivity increase without the need for Cl co-flow and acts cooperatively with Cl, resulting in a further 10% initial increase in selectivity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Controlling Structural, Electronic, and Energy Flow Dynamics of Catalytic Processes through Tailored Nanostructures

MoS 2 (molybdenum disulfide) is a highly-versatile catalyst material for support of numerous reactions from hydrodesulfurization and denitrogenation to the focus of this renewal proposal: hydrogenation of CO/CO 2 towards (higher) alcohols. At the same time, MoS 2 is a non-toxic, environmentally-benign and rather inert material- which under ambient conditions for some time has served as a lubricant and, more recently, as next-generation electronic material. The apparent contrast between inertness and stability in ambient, and catalytic activity under reactive conditions is puzzling and calls for a synergistic theoretical and experimental investigation with the long-term objective of enabling the rational design of MoS 2 -based catalysts for alcohol-formation reactions by providing a microscopic understanding of the environmental factors that determines site activity and selectivity. Our research project seeks answers to the questions (a) what conformation does MoS 2 adopt under reaction conditions (as opposed to that under ultrahigh vacuum and low temperatures)?; (b) what reaction pathways exist on such a material?; (c) how can the local environment of the active sites be manipulated so as to make MoS 2 an efficient catalyst for production of higher alcohol from syngas? In particular, research strategies will explore how the basal plane composed of sulfur atoms can be activated so as to exhibit a reactivity of its own, by addressing three research targets and building on extensive preliminary and enabling work: (1) vacancies and vacancy aggregates on the basal plane; (2) non-local catalyst transformation through alkali doping, hydrogenation and phase transition; (3) fabrication of a metal-nanoparticle-activated MoS 2 system, in which particle anchoring, reactive sites and pathways as well as selectivity are controlled by design, as an example of predictive development of a catalyst material,. All strategies are directed to improve the efficacy of the key reactive sites and selectivity of chemical pathways by design, to replace the inefficient methodology of trial and error in catalyst development. This research project represents a synergistic combination of computational guidance, foundational surface-science-based experiments and validation under reactive conditions that aims at transformative new insights into the working of MoS 2 -based hydrogenation-catalysts, a topic squarely at the center of the interest of DOE BES. Guided and led by Talat Rahman, a computational physicist, this project will apply density functional theory to understand structure, reaction pathways and chemical potentials associated with MoS 2 -based CO/CO 2 hydrogenation, augmented by kinetic Monte Carlo methods for reaction rates and prefactors as well as ab-initio molecular dynamics for evaluation of thermal stability. Complementary experimental input and validation will originate from co-PI Ludwig Bartels, a physical chemist and materials scientist, whose group focuses on local imaging and preparation of MoS 2 materials, from co-PI Peter Dowben, an experimental physicist, whose group is expert in the spectroscopy of occupied and unoccupied electronic states, and from senior collaborator Michael White of Brookhaven National Laboratory, whose group generates high-resolution electronic and activity information on size-selected well-defined metal chalcogenide clusters. This collaborative effort will enable a comprehensive understanding of the correlation of structural integrity and catalytic activity of MoS 2 in forms ranging from extended films to individual particles with known geometries and binding sites. Alcohol formation from syngas is a rapidly emerging application that has great potential through facile, economic, and decentralized biomass gasification. CO 2 activation is one of the most pressing concerns of our time: increasing CO 2 levels in the atmosphere change the climate and expose the globe to environmental transformations with the potential for enormous economic and societal impact. We will investigate CO/CO 2 hydrogenation via an interdisciplinary research collaboration with established synergy – one that, in accordance with the mission of the DOE, involves accredited Hispanic-Serving Institutions and that, through student exchange with international collaborators and National Labs, will directly benefit a broad spectrum of communities and generate human resources in sciences essential to their future.

2D materials↗
DOE OSTI2022

Characterization of Nb films with varying RRR values at low temperatures [Poster]

Superconducting properties of Nb in microwave fields vary significantly with lattice defects and impurity content, where sub-at.% impurity level can reduce or increase microwave surface resistance by an order of magnitude. In this study, we studied the microwave properties of Nb films, deposited by different PVD techniques, at low microwave fields correlating microwave properties at dilution fridge temperatures with material properties characterized with surface science techniques. We are studying the microwave properties of Nb films, deposited by different PVD techniques, at low microwave fields and low temperatures. The first Nb film, deposited onto an elliptical niobium cavity by HiPIMS technique at CERN, was tested at low temperatures. The first results show that film performance was similar to that of the bulk niobium cavities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Atomically dispersed supported metal species as catalysts for alcohol conversion, and hydrogen and chemicals production

Supported single metal atoms are a new class of catalyst in which precious metals can be used at the ultimate limit of atom efficiency. While great strides have been made in demonstrating the potential of single-atom catalysts for many industrial reactions, there remains much debate in the literature over the nature of the active sites and the reaction mechanisms. The major goal of this project was to elucidate how atomic dispersions of metals on oxide supports enable catalytic reactions and how to stabilize such active sites for practical catalyst development. This is particularly important for the reactions of interest to fuel reforming for hydrogen generation in which atomically-dispersed metal ions on various oxide surfaces have been identified as the active sites. Working with trace amounts of precious metals is both fundamentally intriguing and of great practical interest in our continual search for low-cost, efficient and stable catalysts for the conversion of fuels to hydrogen under highly demanding operating conditions. A second major goal of the project was to rationally design and prepare single atom alloy (SAA) catalyst compositions based on information gathered from surface science studies on model catalysts and by catalytic evaluation of nanoparticle SAA analogs under realistic conditions. The overarching goal was to use the knowledge garnered from this project to design and develop new catalysts at the single atom limit, which can be applied to selective hydrogenation reactions (alkynes and dienes to alkenes) and the dehydrogenation of methanol and ethanol to value-added products at near-ambient conditions. Detailed information about the results of the project are given below.

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

ODU Optimization of Nb3Sn supttering on SRF structures

High efficiency Superconducting radio-frequency (SRF) cavities are the key technology to cost-effective Continuous Wave (CW) SRF accelerators. Recent advances in Nb3Sn coatings on the inner surface of SRF cavities showed the potential for this material to significantly cut the capital and operating cost of SRF accelerators. The best results are presently achieved with Nb3Sn films coated by using the so-called vapor diffusion technique. Several alternative approaches have been and are being investigated such as electrochemical deposition, bronze routes, and sputtering. Among these techniques, magnetron sputtering is a versatile technique, which has been demonstrated to deposit Nb3Sn films on SRF cavities. The technique requires further development to compete with the results demonstrated on the cavities coated with the vapor diffusion techniques. The team to develop the novel technique includes a graduate student from Old Dominion University (ODU) and other experts. ODU Prof. Elsayed-Ali directs the graduate student to coat samples and cavities in the new coating system and analyze samples with different surface science techniques. Dr. Grigory Eremeev from Fermilab assists with 2.6 GHz cavities for coating, cavity characterization at cryogenic temperature, and result analysis. The research is funded by the Office of High Energy Physics at the US Department of Energy at both Fermilab and ODU

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Institute for Catalysis in Energy Processes (ICEP) (Final Report)

The Institute for Catalysis in Energy Processes (ICEP) was a multi-PI program located at the Northwestern University Center for Catalysis and Surface Science from 2006-2024. Over several renewal cycles and several organizing themes, ICEP addressed fundamental questions in catalysis science. In turn, the scientific questions addressed were directly relevant to the efficient use of the nation’s resources to produce fuels and commodity chemicals, harness alternate energy sources for chemical reactions such as light or electricity, reduce emissions and waste, and minimize the impact of our use of plastics. Selective oxidation, (oxidative) dehydrogenation, deNOx, CO 2 reduction, hydrogen release, polymer decomposition / depolymerization, and many other reactions of intense interest to the US Department of Energy were studied in the center. Major ICEP strengths were in catalyst synthesis, in measurements that elucidated catalyst properties, in reaction mechanisms and kinetics, and in predictive theory and modeling. ICEP researchers were often the inventors or developers of materials and methods that were brought to bear on the Institute’s catalytic systems. Key characterization tools advanced through this project included resonance Raman and related techniques, sum frequency generation, and X-ray standing wave spectroscopy. Center members relied extensively on computational tools such as density functional theory and microkinetic modeling to fully investigate catalyst structures and catalytic mechanisms. ICEP researchers were early developers of atomic layer deposition (ALD) for catalyst synthesis and were early pioneers of metal organic frameworks for catalysis. ICEP innovations are found in areas of intense research such as single-atom catalysts, catalytic deconstruction of plastics, and catalytic MOFs, to name a few. Research areas initiated by ICEP indirectly led to DOE EFRCs, startup companies, and other achievements. Over its 18 years of existence, ICEP involved two different PIs (Stair and Notestein) and 24 senior investigators across several academic disciplines at Northwestern University. There were tight collaborations with Argonne National Laboratory, including specialized equipment and experiments permanently located there. The center supported ~400 person-years of effort by graduate students and postdocs, either directly through DOE support or indirectly by leveraging independent support provided to the trainees, e.g. through the NSF GRFP or internal fellowships. The project resulted in 328 manuscripts and numerous conference presentations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Optimization of Ag Electrocatalyst Performance for CO2 to CO Conversion: Pairing Atomic Simulations with Experiments

Density-functional theory- based calculations that complement our series of experimental efforts on optimizing Ag electrocatalyst performance for CO2 to CO conversion were presented. Three key findings are drawn out from the combined UHV surface science, STM and electrochemical measurements: (1) Using a series of Ag nanoparticles with 2-6 nm average diameters, CO2 reduction reaction (CO2RR) activity increases, with particle between 2 nm and ∼4 nm demonstrating the highest combination of activity and selectivity; (2) Electronic metal−support interactions (EMSIs) between Ag and C dramatically improve CO2RR performance as evidenced by a scaling relationship between particle size and the relative Ag−C EMSIs strength, which improves the CO2-to-CO Faradaic efficiency of sub-2 nm Ag particles from 2 to ∼100% and increases the CO turnover frequency ∼15-fold compared with similarly sized bare Ag particles; (3) The performance Ag electrocatalysts is improved when supported on S-doped C materials. Computational modeling of 1−10 nm Ag particles predicts a nearly identical size-dependent trend with maximum CO2RR activity predicted for 3.7nm particles. The calculations support the promotional effect of C materials, showing a large charge transfer of 1.02 e from Ag clusters to defective C and a 0.41 eV less endergonic step of forming COOH intermediate on Ag/defective-C compared to the Ag/C system. Calculations indicate a more favorable energetic pathway of CO2-to-CO at the C-S-Ag interface, consistent with experiments.

CO2 utilization↗
DOE OSTI2026

Optical-Gating of Spin-based Quantum States (Final Report)

This project developed a generalizable strategy for optical control of spin-based quantum states through the Photoisomerization-Induced Spin–Charge Excited State (PISCES) process, in which a photochromic spirooxazine ligand bound to an electronically bistable metal complex enables reversible, room-temperature optical switching of spin states in both dilute matrices and the solid state. A multidisciplinary team integrated synthesis, spectroscopy, theory, and surface science to establish design principles for opto-spintronic quantum materials. Systematic structure–property studies across four spirooxazine series revealed that donor–π–acceptor interactions govern thermal isomerization, which proceeds via a rotational pathway. Pulsed EPR measurements demonstrated millisecond-scale coherence times in cobalt-dioxolene-spirooxazine complexes, establishing their promise as optically addressable molecular qubits; the approach was extended to Cu(II), Ni(II), and lanthanide complexes, including optical modulation of zero-field splittings and clock transitions. Two-dimensional IR spectroscopy resolved picosecond ground-state population exchange dynamics, while ab initio calculations elucidated photoisomerization mechanisms and parametrized Hamiltonians for spin relaxation and decoherence. Toward device integration, the team fabricated 2D polymer scaffolds for covalent qubit organization, developed tip-enhanced Raman imaging of molecular monolayers, and demonstrated optical gating of gate voltage in spirooxazine-graphene field-effect transistors. The project produced numerous publications, dissertations, and presentations, and trained over 30 researchers.

2D polymers↗
DOE OSTI2024

Understanding piezocatalysis, pyrocatalysis and ferrocatalysis

The last decade has witnessed the emergence of the application of piezoelectric and ferroelectric materials for catalytic and photocatalytic applications that harness light, thermal and mechanical energy into chemical reactions. This article surveys the different concepts of pyro- and piezocatalysis and differences with respect to ferrocatalysis and switchable catalysis and delves into the current understanding of the mechanisms underlying piezocatalysis. The outlook for advancing in the surface science studies required for the design of new and better catalysts based on polar electromechanically active materials is discussed in the context of the state of the art experimental studies and potential future nanoscience developments.

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

Visualizing Solution Structure at Solid-Liquid Interfaces using Three-Dimensional Fast Force Mapping

Amongst the challenges for a variety of research fields are the visualization of solid-liquid interfaces and understanding how they are affected by the solution conditions such as ion concentrations, pH, ligands, and trace additives, as well as the underlying crystallography and chemistry. Here, in this context, three-dimensional fast force mapping (3D FFM) has emerged as a promising tool for investigating solution structure at interfaces. This capability is based on atomic force microscopy (AFM) and allows the direct visualization of interfacial regions in three spatial dimensions with sub-nanometer resolution. Here we provide a detailed description of the experimental protocol for acquiring 3D FFM data. The main considerations for optimizing the operating parameters depending on the sample and application are discussed. Moreover, the basic methods for data processing and analysis are discussed, including the transformation of the measured instrument observables into tip-sample force maps that can be linked to the local solution structure. Finally, we shed light on some of the outstanding questions related to 3D FFM data interpretation and how this technique can become a central tool in the repertoire of surface science.

Nakouzi, Elias↗
DOE OSTI2025

Multimetallic Metal-Organic Frameworks as Heterogeneous Catalysts for Gas Phase Hydroformylation and Hydrogenation Reactions

This project focused on the development bimetallic metal-organic frameworks (MOFs) as gas phase heterogeneous catalysts for hydrogenation and hydroformylation reactions. MOFs are a new class of hybrid inorganic/organic materials that are highly crystalline, with structures consisting of metal nodes of specific geometries connected by organic linkers. Although there have been a number of studies of catalysis at MOF nodes in solution, there is little experimental data in the literature for gas phase reactions despite the fact that industrial heterogeneous catalysis on MOFs is more economically viable than homogeneous catalysis. The use of MOFs as heterogeneous catalysts presents the unique opportunity to carefully control the composition, geometry and ensemble sizes of the active sites, which are all critical factors for the rational design of new catalysts. Specific objectives of the project are as follows: (1) to tailor the geometry, composition and ensemble size of the active sites; (2) to understand how the adsorption of molecules at metal sites can be modified by interactions with a neighboring metal site; (3) to determine how oxidation states of the metal change during reaction and how these states can be modified by metal-metal electronic interactions; and (4) to elucidate reaction mechanisms and intermediates. For these studies, we have chosen to investigate selective hydrogenation of hydrocarbons and hydroformylation, which are industrially relevant reactions. Our interdisciplinary team of Chen, Shustova and Vogiatzis/Henkelman provides critical expertise in novel MOF synthesis (Shustova), atomic-scale surface science and catalysis (Chen) and computational studies of reaction mechanisms (Vogiatzis/Henkelman) that are necessary for the development of these catalysts. We believe that this work will lead directly to the rational design of new catalysts that are versatile, highly active/selective and suitable for industrial processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗