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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.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Preliminary Conceptual Design Report for the FACET-II Project at SLAC National Accelerator Laboratory

Plasma wakefield acceleration has the potential to dramatically shrink the size and cost of particle accelerators. Research at the SLAC National Accelerator Laboratory has demonstrated that plasmas can provide 1,000 times the acceleration in a given distance compared with current technologies. Developing revolutionary and more efficient acceleration techniques that allow for an affordable high-energy collider is the focus of FACET, a National User Facility at SLAC. The existing FACET National User Facility uses part of SLAC’s two-mile-long linear accelerator to generate high-density beams of electrons and positrons. FACET-II is a new test facility to develop advanced acceleration and coherent radiation techniques with high-energy electron and positron beams. It is the only facility in the world with high energy positron beams. FACET-II provides a major upgrade over current FACET capabilities and the breadth of the potential research program makes it truly unique. It will synergistically pursue accelerator science that is vital to the future of both advanced acceleration techniques for High Energy Physics, ultra-high brightness beams for Basic Energy Science, and novel radiation sources for a wide variety of applications. The design parameters for FACET-II are set by the requirements of the plasma wakefield experimental program. To drive the plasma wakefield requires a high peak current, in excess of 10kA. To reach this peak current, the electron and positron design bunch size is 10μ by 10μ transversely with a bunch length of 10μ. This is more than 200 times better than what has been achieved at the existing FACET. The beam energy is 10 GeV, set by the Linac length available and the repetition rate is up to 30 Hz. The FACET-II project is scheduled to be constructed in three major stages. Components of the project discussed in detail include the following: electron injector, bunch compressors and linac, the positron system, the Sector 20 sailboat and W chicanes, and experimental area and infrastructure.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Technical Design Report for the FACET-II Project at SLAC National Accelerator Laboratory

Electrons can “surf” on waves of plasma – a hot gas of charged particles – gaining very high energies in very short distances. This approach, called plasma wakefield acceleration, has the potential to dramatically shrink the size and cost of particle accelerators. Research at the SLAC National Accelerator Laboratory has demonstrated that plasmas can provide 1,000 times the acceleration in a given distance compared with current technologies. Developing revolutionary and more efficient acceleration techniques that allow for an affordable high-energy collider has been the focus of FACET, a National User Facility at SLAC. FACET used part of SLAC’s two-mile-long linear accelerator to generate high-density beams of electrons and their antimatter counterparts, positrons. Research into plasma wakefield acceleration was the primary motivation for constructing FACET. In April 2016, FACET operations came to an end to make way for the second phase of SLAC’s x-ray laser, the LCLS-II, which will use part of the tunnel occupied by FACET. FACET-II is a new test facility to provide the unique capability to develop advanced acceleration and coherent radiation techniques with high-energy electron and positron beams. FACET-II represents a major upgrade over current FACET capabilities and the breadth of the potential research program makes it truly unique.

43 PARTICLE ACCELERATORS↗
NASA NTRS2000

FACET: Future ATM Concepts Evaluation Tool

FACET (Future ATM Concepts Evaluation Tool) is an Air Traffic Management research tool being developed at the NASA Ames Research Center. This paper describes the design, architecture and functionalities of FACET. The purpose of FACET is to provide E simulation environment for exploration, development and evaluation of advanced ATM concepts. Examples of these concepts include new ATM paradigms such as Distributed Air-Ground Traffic Management, airspace redesign and new Decision Support Tools (DSTs) for controllers working within the operational procedures of the existing air traffic control system. FACET is currently capable of modeling system-wide en route airspace operations over the contiguous United States. Airspace models (e.g., Center/sector boundaries, airways, locations of navigation aids and airports) are available from databases. A core capability of FACET is the modeling of aircraft trajectories. Using round-earth kinematic equations, aircraft can be flown along flight plan routes or great circle routes as they climb, cruise and descend according to their individual aircraft-type performance models. Performance parameters (e.g., climb/descent rates and speeds, cruise speeds) are obtained from data table lookups. Heading, airspeed and altitude-rate dynamics are also modeled. Additional functionalities will be added as necessary for specific applications. FACET software is written in Java and C programming languages. It is platform-independent, and can be run on a variety of computers. FACET has been designed with a modular software architecture to enable rapid integration of research prototype implementations of new ATM concepts. There are several advanced ATM concepts that are currently being implemented in FACET airborne separation assurance, dynamic density predictions, airspace redesign (re-sectorization), benefits of a controller DST for direct-routing, and the integration of commercial space transportation system operations into the U.S. National Airspace System (NAS).

Bilmoria, Karl D.↗
DOE OSTI2022

Elucidating facet dependent electronic and electrochemical properties of Cu 2 O nanocrystals using AFM/SCEM and DFT

Cuprous oxide (Cu 2 O) has extensively been studied owing to its excellent optical, magnetic, and catalytic properties. Many of these properties are facet-dependent and have not been well elucidated. This work synthesized cubic, cuboctahedral, octahedral, and rhombic dodecahedral shaped Cu 2 O nanocrystals of ~300 nm in size to evaluate the facet-dependent electrochemical activities. Here, cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) were firstly used to reveal the average electrochemical activities at the ensemble level. Atomic force microscopy-scanning electrochemical microscopy (AFM-SECM) was further used to assess the electrochemical activities of different Cu 2 O nanocrystals at the facet level. Hexaammineruthenium (III) chloride ({Ru(NH 3 ) 6 }Cl 3 ) was employed as the probe molecules that reacted with four different Cu 2 O nanocrystals under —400mV and yielded ~300 pA current between the probing tip and the nanocrystal surface. The tip-current mapping results indicate that rhombic dodecahedral Cu 2 O exhibits higher electrocatalytic activity than other shaped Cu 2 O, due to the presence of dominant exposed facet of {110} as indicated by the relatively high tip current. Density-functional theory (DFT) calculations confirmed the facet dependence of local surface energy and electronic structure of Cu 2 O nanocrystals. Besides electrochemical activity, the surface work function and adsorptive properties were both observed to vary with the shape and dominant exposed facets of Cu 2 O. This study presented a unique experimental and computational chemistry approach to analyze surface electrochemical properties of Cu 2 O crystals at a crystalline facet level.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Facet Preferencing by Chemical Substitution Controls Semi-Hydrogenation Selectivity in Ternary Pyrite-Type Intermetallic Compounds

Intermetallic compounds serve as model catalysts for selective hydrogenation reactions, offering precise control over the active site composition(s), geometric and electronic structure. The addition of a third element to form a ternary intermetallic alters the exposed crystal facet(s), demonstrating a strategy to impart improved catalytic behavior in intermetallic catalysts. The site-specific substitution of a small fraction of Pd atoms with Au in pyrite-type PdSb 2 results in the preferential exposure of the (100) facet over the (111) facet. Electron back scattered diffraction and density functional theory calculations confirm the facet change upon the substitution of Pd with Au to form the ternary Pd 1−x Au x Sb 2 (0.075 ≤ x ≤ 0.25). The (100) facet demonstrates higher net alkene selectivity due to significantly weaker alkene binding compared to the (111) facet. Distinct from our prior work on chemical substitution to directly alter the active site composition, this work demonstrates the indirect modification of active sites via preferential facet exposure.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2013

MultiFacet: A Faceted Interface for Browsing Large Multimedia Collections

Faceted browsing is a common technique for exploring collections where the data can be grouped into a number of pre-defined categories, most often generated from textual metadata. Historically, faceted browsing has been applied to a single data type such as text or image data. However, typical collections contain multiple data types, such as information from web pages that contain text, images, and video. Additionally, when browsing a collection of images and video, facets are often created based on the metadata which may be incomplete, inaccurate, or missing altogether instead of the actual visual content contained within those images and video. In this work we address these limitations by presenting MultiFacet, a faceted browsing interface that supports multiple data types. MultiFacet constructs facets for images and video in a collection from the visual content using computer vision techniques. These visual facets can then be browsed in conjunction with text facets within a single interface to reveal relationships and phenomena within multimedia collections. Additionally, we present a use case based on real-world data, demonstrating the utility of this approach towards browsing a large multimedia data collection.

content-based image retrieval↗
DOE OSTI2018

Facet-specific interaction between methanol and TiO 2 probed by sum-frequency vibrational spectroscopy

Significance Facet engineering has become a major strategy for designing crystalline catalysts, yet many fundamental issues, including facet-specific interaction with adsorbates, remain unsolved due to lack of experimental investigation. Using surface-specific sum-frequency vibrational spectroscopy, we have conducted an in-depth study of methanol adsorption on four different facets of TiO 2 under ambient conditions. The spectra revealed that for the four facets investigated, dissociation of adsorbed methanol occurs only when surface defects are present. Adsorption kinetics and energetics appeared nearly the same on different facets, but the Fermi resonance coupling strength for CH 3 of adsorbed methanol was found to depend sensitively on facets and methanol coverage, and could serve as a gauge for studying facet effects on molecular adsorption and surface reactions.

Yang, Deheng↗
DOE OSTI2023

High-Resolution Thermal Profiling of a High-Power Diode Laser Facet During Aging

Here, we study the facet temperature distribution of a high-power diode laser over its lifetime using a noncontact, high spatial resolution CCD-based thermoreflectance technique. Based on the known correlation between non-radiative defects and heating, thermal maps can provide valuable information regarding the formation and evolution of small point defects that are at or near the facet during aging. In the laser under study in this work we measure the appearance of local hot spots on the facet, including concentrated hot spots that appear just before or just after COD and are correlated with loss of local light emission. The locations of these hot spots do not exhibit morphology changes in high-resolution SEM imaging of the facet, indicating that the related defects are too small to be observable in SEM or are located at some depth under the facet. Prior to COD, we measure a gradual facet temperature increase accompanied by a gradual optical power decrease and gradual facet optical absorption increase, indicating gradual degradation of the laser.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

Facet development during platinum nanocube growth

An understanding of how facets of a nanocrystal develop is critical for controlling nanocrystal shape and designing novel functional materials. Yet, the atomic pathways of nanocrystal facet development are mostly unknown because of the lack of direct observation.We report the imaging of platinum nanocube growth in a liquid cell using transmission electron microscopy with high spatial and temporal resolution. The growth rates of all low index facets are similar until the {100} facets stop growth. The continuous growth of the rest facets leads to a nanocube. Our calculation reflects that the much lower ligand mobility on the {100} facets is responsible for the arresting of {100} growing facets. These results shed light on nanocrystal shape-control mechanisms and future design of nanomaterials.

Liao, Hong-Gang↗
DOE OSTI2014

Final Report for Project "Framework Application for Core-Edge Transport Simulations (FACETS)"

This is the final report for the Colorado State University Component of the FACETS Project. FACETS was focused on the development of a multiphysics, parallel framework application that could provide the capability to enable whole-device fusion reactor modeling and, in the process, the development of the modeling infrastructure and computational understanding needed for ITER. It was intended that FACETS be highly flexible, through the use of modern computational methods, including component technology and object oriented design, to facilitate switching from one model to another for a given aspect of the physics, and making it possible to use simplified models for rapid turnaround or high-fidelity models that will take advantage of the largest supercomputer hardware. FACETS was designed in a heterogeneous parallel context, where different parts of the application can take advantage through parallelism based on task farming, domain decomposition, and/or pipelining as needed and applicable. As with all fusion simulations, an integral part of the FACETS project was treatment of the coupling of different physical processes at different scales interacting closely. A primary example for the FACETS project is the coupling of existing core and edge simulations, with the transport and wall interactions described by reduced models. However, core and edge simulations themselves involve significant coupling of different processes with large scale differences. Numerical treatment of coupling is impacted by a number of factors including, scale differences, form of information transferred between processes, implementation of solvers for different codes, and high performance computing concerns. Operator decomposition involving the computation of the individual processes individually using appropriate simulation codes and then linking/synchronizing the component simulations at regular points in space and time, is the defacto approach to high performance simulation of multiphysics, multiscale systems. Various forms of operator decomposition are used in nearly all fusion simulations. However, operator decomposition generally has a complex effect on accuracy and stability of numerical simulations. Yet, these effects can be difficult to detect. The Colorado State University component of the FACETS team led by P.I.D. Estep was focused on analyzing the effects of operator decomposition on fusion simulations. The approach was based on a posteriori error analysis employing adjoint problems, computable residuals, and variational analysis to produce accurate computational error estimates for quantities of interest. Computable residuals are used to quantify the effects of various discretization choices. The generalized Greens function satisfying the adjoint problem quantities the effects of stability. Technical issues to be addressed included: (1) defining appropriate adjoint operators for operator decomposition discretizations; (2) determining the appropriate residuals for the multifaceted aspects involved with multiphysics discretizations; (3) producing the estimates within the computational framework of existing fusion codes; (4) carrying out the analysis for discretizations used in fusion simulations; and (5) devising efficient approaches to mitigating the effects of discretization. This report provides a summary of the accomplished research and a detailed description of personnel, activities, outcomes and achievements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Theoretical Investigation of the Adsorbate and Potential–Induced Stability of Cu Facets During Electrochemical CO 2 and CO Reduction

The activity and product selectivity of electrocatalysts for reactions like the carbon dioxide reduction reaction (CO 2 RR) are intimately dependent on the catalyst's structure and composition. While engineering catalytic surfaces can improve performance, discovering the key sets of rational design principles remains challenging due to limitations in modeling catalyst stability under operating conditions. Herein, we perform first-principles density functional calculations adopting implicit solvation methods with potential control to study the influence of adsorbates and applied potential on the stability of different facets of model Cu electrocatalysts. Using coverage dependencies extracted from microkinetic models, we describe an approach for calculating potential and adsorbate-dependent contributions to surface energies under reaction conditions, where Wulff constructions are used to understand the morphological evolution of Cu electrocatalysts under CO 2 RR conditions. Here we identify that CO*, a key reaction intermediate, exhibits higher kinetically and thermodynamically accessible coverages on (100) relative to (111) facets, which can translate into an increased relative stabilization of the (100) facet during CO 2 RR. Our results support the known tendency for increased (111) faceting of Cu nanoparticles under more reducing conditions and that the relative increase in (100) faceting observed under CO 2 RR conditions is likely attributed to differences in CO* coverage between these facets.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Facet-Dependent Adsorption of Pb(II) on Hematite (001), (116), and (104) Surfaces

Hematite’s common (001) and (012) facets are frequently used in model studies of lead (Pb) adsorption behavior, but there is a lack of research on the high-energy facets, e.g. (104), present in nature. Also, few studies have attempted to connect the molecular details of facet-specific Pb adsorption to macroscopic uptake behavior. Here, to address these knowledge gaps, we investigated Pb(II) adsorption behaviors on facet-engineered hematite nanoparticles dominated by (001), (104), and (116). Adsorption experiments revealed significant variations in Pb(II) uptake among the three samples, with (001) demonstrating the highest capacity and (116) showing the best adsorption efficiency when normalized to specific surface area. Adsorption kinetics followed the pseudo-second-order model, indicating the adsorption process is governed mostly by chemisorption. Adsorption isotherms were well fitted by the Langmuir model, indicating uptake proceeds until roughly monolayer adsorption. Detailed characterization revealed Pb(II) was adsorbed as single atoms with complex inner-sphere binding modes that varied across different facets, indicating adsorption is both structurally and energetically facet-dependent. Co-adsorption experiments further demonstrated Cu 2+ , Zn 2+ , and humic acid significantly promoted Pb(II) adsorption. This study advances the understanding of hematite surface reactivity in controlling macroscopic wet adsorption behaviors, providing valuable insights into the environmental fate of Pb(II).

Contaminant removal↗
DOE OSTI2012

Preparation of {l_brace}0 1 0{r_brace}-faceted anatase TiO{sub 2} nanocuboids from peroxotitanium complex solution

{l_brace}0 1 0{r_brace}-faceted anatase TiO{sub 2} nanocuboids have been fabricated by hydrothermal route using peroxotitanium complex solution as precursor. The effects of reaction time, the amount of urea and temperature on the formation of {l_brace}0 1 0{r_brace}-faceted anatase TiO{sub 2} were characterized by XRD, FESEM and TEM. The growth mechanism of nanocuboids was proposed that the nanocuboids were formed by the transition from H{sub 2}Ti{sub 2}O{sub 5}{center_dot}H{sub 2}O phase to anatase TiO{sub 2} in the basic condition. The photocatalytic performance of the prepared samples was tested in the degradation of Rhodamine B and the anatase nanocuboids exhibited enhanced photocatalytic activity compared with the standard P25 powders. - Graphical abstract: Anatase TiO{sub 2} nanocuboids with exposed {l_brace}0 1 0{r_brace} facets prepared by a hydrothermal method exhibit superior photocatalytic activity for degradation Rhodamine B to P25. Highlights: Black-Right-Pointing-Pointer One-step route to prepare {l_brace}0 1 0{r_brace}-faceted anatase TiO{sub 2} nanocrystal is developed. Black-Right-Pointing-Pointer Control synthesis of {l_brace}0 1 0{r_brace}-faceted anatase nanocuboids. Black-Right-Pointing-Pointer Mechanism on formation of anatase nanocuboids under hydrothermal condition. Black-Right-Pointing-Pointer The enhanced photocatalytic reactivity of nanocuboids is attributed to reactive facets.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A chemical bath deposition route to facet-controlled Ag{sub 3}PO{sub 4} thin films with improved visible light photocatalytic activity

A facile, economic, and reproducible chemical bath deposition (CBD) method is developed for the fabrication of facet-controlled Ag{sub 3}PO{sub 4} thin films with enhanced visible light photocatalytic activity. The fine-control of bath temperature, precursor, complexing agent, substrate, and solution pH is fairly crucial in preparing the facet-selective thin film of Ag{sub 3}PO{sub 4} nanocrystal. The change of precursor from silver nitrate to silver acetate makes possible the tailoring of the crystal shape of Ag{sub 3}PO{sub 4} from cube to rhombic dodecahedron and also the bandgap tuning of the deposited films. The control of [Ag{sup +}]/[phosphate] ratio enables to maximize the loading amount of Ag{sub 3}PO{sub 4} crystals per the unit area of the deposited film. All the fabricated Ag{sub 3}PO{sub 4} thin films show high photocatalytic activity for visible light-induced degradation of organic molecules, which can be optimized by tailoring the crystal shape of the deposited crystals. This CBD method is also useful in preparing the facet-controlled hybrid film of Ag{sub 3}PO{sub 4}–ZnO photocatalyst. The present study clearly demonstrates the usefulness of the present CBD method for fabricating facet-controlled thin films of metal oxosalt and its nanohybrid. - Highlights: • The crystal facet of Ag{sub 3}PO{sub 4} films can be tuned by chemical bath deposition. • The crystal shape of Ag{sub 3}PO{sub 4} is tailorable from cube to rhombic dodecahedron. • Facet-tuned Ag{sub 3}PO{sub 4} film shows enhanced visible light photocatalyst activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Design of a novel dual Z-scheme photocatalytic system composited of Ag{sub 2}O modified Ti{sup 3+} self doped TiO{sub 2} nanocrystals with individual exposed (001) and (101) facets

A novel dual Z-scheme photocatalytic system composited of Ag{sub 2}O nanocrystals modified Ti{sup 3+} self doped TiO{sub 2} nanocrystals with individual exposed (001) and (101) facets were successfully fabricated. In which, the Ti{sup 3+} self doped TiO{sub 2} nanocrystals with individual exposed (001) and (101) facets have been firstly prepared by a simple hydrothermal method, subsequently the as-prepared products were modified with Ag{sub 2}O nanocrystals through a sonochemical depositing process in order to build a novel dual Z-scheme photocatalytic system. The samples were carefully characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), UV–visible diffuse reflectance spectra (UV–vis DRS), and Brunauer-Emmett-Teller (BET). The photocatalytic activity toward degradation of Rhodamine B (Rh B) aqueous solution under stimulated solar light was investigated. The experimental results showed this new dual Z-scheme photocatalytic system possess an enhanced photocatalytic degradation activity compared to that similar surface heterojunction photocatalysts composed of Ti{sup 3+} self doped TiO{sub 2} nanocrystals with individual exposed (001) and (101) facets. This novel photocatalytic system presents a high charge-separation efficiency and strong redox ability. This study will help us to better understand the photocatalytic mechanism of semiconductor photocatalysts with exposed different facets, and provide a new insight into the design and fabrication of advanced photocatalytic materials. - Highlights: •A novel dual Z-scheme system was built by Ag{sub 2}O and facet exposed TiO{sub 2} nanocrystals. •The individual TiO{sub 2} nanocrystals exposed (001) and (101) facets respectively. •Ag{sub 2}O coupled with Ti{sup 3+} self doped TiO{sub 2} nanocrystals through a sonochemical process. •The as-prepared sample possesses a super photocatalytic activity.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Pt-TiO{sub 2} microspheres with exposed {001} facets for degradation of formaldehyde in air: Formation mechanism and enhanced visible light photocatalytic activity

Highlights: • TiO{sub 2} microspheres with exposed {001} facets were successfully synthesized. • Pt-TiO{sub 2} catalyst combined the properties of Pt nanoparticles and TiO{sub 2} {001} facet. • The catalyst exhibited an enhanced visible-light photocatalytic activity. • The formation mechanism of TiO{sub 2} microspheres with exposed {001} facets was studied. - Abstract: In this study, TiO{sub 2} microspheres with exposed {001} facets were successfully synthesized by a low-temperature hydrothermal method without using any organic solvents as morphology controlling agent. Furthermore, an active Pt-TiO{sub 2} catalyst was prepared by impregnation and deposition-precipitation methods with reduction processes. The photocatalytic activity of the samples was evaluated by degradation of formaldehyde in air under visible light irradiation at room temperature. After modification with Pt, the optical absorption property of the Pt-TiO{sub 2} microspheres was extended to visible light range. More importantly, the Pt-TiO{sub 2} microspheres exhibited excellent photocatalytic performance for formaldehyde degradation under visible light irradiation, being superior to pure TiO{sub 2} microspheres and even Pt-P25. The formation mechanism of the TiO{sub 2} microspheres with exposed {001} facets was studied. Moreover, the proper photocatalytic mechanism was also proposed. This work provided new insight into the improvement of photocatalytic activity by special high-energy facet exposing and noble metal depositing.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Facet-Specific Stability of ZIF-8 in the Presence of Acid Gases Dissolved in Aqueous Solutions

ZIF-8 is a crystalline microporous material that has been widely studied because of its thermal and chemical stability relative to other metal–organic frameworks (MOFs) and its potential for use in a number of gas adsorption, separation, and catalysis applications. However, most studies focus on characterization of the bulk structure of ZIF-8, ignoring the potential effect of the particle shape and the external surface on these applications. This report describes studies that examined the stability of the {110} and {100} crystallographic facets of ZIF-8 under mildly acidic conditions. Though the {110} facet is more thermodynamically stable than the {100} facet, it is found to be more susceptible to degradation by acid exposure. It is hypothesized that the mechanism of particle degradation follows a shrinking-core model, with surface imidazolates being replaced by hydroxyls, as suggested by complementary X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy characterization. Computational investigations support this hypothesis and suggest that the reaction energy for insertion of water into the Zn–MeIm bond is more favorable on the {110} facet than on the {100} facet because of steric constraints. Additionally, the reaction energies are more favorable on both surfaces in the presence of SO 2 . These findings have implications for the formation of surface barriers that can affect mass transfer into or out of the ZIF crystals. This study represents the first comprehensive investigation of differences between exposed surface facets of a MOF.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Anatase TiO 2 Surface Hydration: Infrared Vibrational Assignment and Facet-Specific Stability

Anatase TiO 2 nanoparticles support a subtle diversity of surface aqua and hydroxy coordination environments that are characteristic of distinct facets and defect sites. The disparate properties and stability of each molecularly or dissociatively absorbed water environment may provide unique reactivity for facet- and site-selective atomic layer deposition (ALD). Here we probe the temperature-dependent and facet-specific stretching frequency and stability of surface hydroxyls on faceted anatase TiO 2 nanoparticles via in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). Well-defined truncated octahedra, disks, and rods fabricated through hydrothermal synthesis present dominant (101), (001), and (010) facets, respectively. The selective dehydration of discrete local coordination environments as a function of temperature provides a potential pathway to site-selective and facet-selective ALD on metal oxide nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗