PNNL-13501 - Pacific Northwest National Laboratory

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identified low energy step structures that have not been investigated theoretically or experimentally. Much of the chemistry that occurs on surfaces may be tied to step edges due to the under-coordination of the ions. Interaction with Water Both the anatase (001) and (101) surfaces are under investigation to better understand their respective interaction with water. The (001) surface was found to dissociate water using high-resolution electron energy loss spectroscopy. Characteristic vibrational states for dissociated water are observed for the water desorption state at 305 K. Essentially, four desorption states are observed for water, and three of those states are indicated in Figure 3. They correspond to multilayer water (not shown at 160 K), water hydrogen bound to anion sites (185 K), water bound to cation sites (255 K), and dissociated water (305 K). Currently we are studying the interaction of water with the (101) surface as well. We find that there is no dissociation of water on this surface, and that the desorption state related to water bound to anions and cations at the surface is very similar to that observed for the (001) surface. m/e = 18 QMS signal (x 10 5 cps) 4 2 0 100 185 200 255 305 300 400 Temperature (K) Figure 3. TPD spectra for water obtained from the anatase (001) – (1x4) surface. The desorption temperatures are indicated. Summary and Conclusions Our ability to grow epitaxial thin films of anatase has provided a unique opportunity to investigate the role of electronic and geometric structure effects in regards to TiO2 photocatalysts. To date, these studies have provided new and unique information that will help clarify the 500 600 structural sensitivity of the photocatalytic production of hydrogen from water. Both the geometric and electronic structure has been investigated in detail. Furthermore, we are initiating the first studies that investigate the interaction of water with well-characterized anatase single crystalline surfaces. We have found that the (001) and (101) surfaces behave differently with respect to water, where the (001) surface dissociates water and the (101) surfaces do not. Publications and Presentations Gan S, Y Liang, DR Baer, MR Sievers, GS Herman, and CHF Peden. “The effect of Pt nanocluster size and surface structure upon CO desorption chemistry on Pt supported TiO2(110).” Journal of Physical Chemistry B (submitted). Hebenstreit W, N Ruzycki, GS Herman, Y Gao, and U Diebold. “Scanning tunneling microscopy investigation of the TiO2 anatase (101) surface.” Physical Review Letters (submitted). Herman GS and Y Gao. “Growth of epitaxial anatase (001) and (101) films.” Thin Solid Films (submitted). Herman GS, Y Gao, TT Tran, and J Osterwalder. 2000. “X-ray photoelectron diffraction study of an anatase thin film: TiO2(001).” Surface Science 447:201-211. Herman GS, MR Sievers, and Y Gao. 2000. “Structure determination of the two-domain (1x4) anatase TiO2(001) surface.” Physical Review Letters 84:3354-3357. Perkins CL, MA Henderson, DE McCready, and GS Herman. “Comment to electron source in photoinduced hydrogen production on Pt-supported TiO2 particles.” Journal of Physical Chemistry B (submitted). Henderson MA, GS Herman, and U Diebold. September 2000. “Measurement of the surface bandgaps of TiO2 polymorphs using electron energy loss spectroscopy.” Pacific Northwest American Vacuum Society Symposium, Forest Grove, Oregon. Herman GS. January 2000. “Structural characterization of the anatase TiO2(001) surface.” Stanford University, Stanford, California (invited). Herman GS. May 2000. “Structural characterization of the anatase TiO2(001) surface.” University of Washington, Seattle, Washington (invited). Micro/Nano Technology 337
Herman GS, M Hoesch, and J Osterwalder. September 2000. “Character of gap states associated with oxygen defects on TiO2(110).” Pacific Northwest American Vacuum Society Symposium, Forest Grove, Oregon. Herman GS, TT Tran, Y Gao, J Osterwalder, F Baumberger, and T Greber. July 1999. “Anatase- TiO2(001)-a structural investigation by x-ray photoelectron diffraction.” 6th International Conference on the Structure of Surfaces, Vancouver, Canada. Osterwalder J, F Baumberger, T Greber, GS Herman, TT Tran, and Y Gao. July 1999. “Surface structure and crystallinity of CVD grown anatase-TiO2(001) by x-ray photoelectron diffraction.” 1st Annual EMSL User Meeting, Richland, Washington. Sievers MR, Y Gao, and GS Herman. July 1999. “Surface structure of anatase TiO2(001) determined by mass-spectroscopy of recoiled ions.” 1st Annual EMSL User Meeting, Richland, Washington. 338 FY 2000 Laboratory Directed Research and Development Annual Report Sievers MR, Y Gao, and GS Herman. July 1999. “Surface characterization of anatase TiO2(001) films.” 6th International Conference on the Structure of Surfaces, Vancouver, Canada. Sievers MR and GS Herman. October 1999. “Surface structure determinations by angle-resolved massspectroscopy of recoiled ions.” Symposium of the American Vacuum Society, Seattle, Washington. Acknowledgments Dr. Mike Sievers was hired as a postdoctoral fellow for this program and has been involved with obtaining and analyzing the mass spectroscopy of recoiled ion and valence-band mapping results.
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Laboratory Directed Research and De
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Laboratory Directed Research and De
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Computational Science and Engineeri
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Policy and Management Sciences Asse
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Introduction Department of Energy O
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5. After reviews by the Technical a
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• The Technical Council peer revi
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methods applicable to combustion, s
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Summary Each national laboratory mu
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Study Control Number: PN0004/1411 A
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Table 1. Positive and negative ions
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m/z Arbitrary Units Figure 1. Mass
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introduce low-volatility compounds
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arrangement, but the charge is reta
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two liquid chromatographic gradient
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Integrated Microfabricated Devices
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Matrix Assisted Laser Desorption/Io
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Molecular Beam Synthesis and Charac
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temperature distribution of the des
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expected to result in significant a
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Study Control Number: PN99069/1397
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Seuss DT and KA Prather. 1999. “M
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Analysis of Receptor-Modulated Ion
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laboratory (Lu and Xie 1997; Lu et
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Automated DNA Fingerprinting Microa
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Comparison of 4 Xanthomonas Isolate
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Approach Hematopoietic (bone marrow
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Anti-Human lgG Human lgG Protein G
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Characterization of Global Gene Reg
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PCR products for immobilization on
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identify novel proteins of importan
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Immunoprecipitaton of tyrosinephosp
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Coupled NMR and Confocal Microscopy
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In the optical microscopy image, th
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Development and Applications of a M
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Figure 3. Hepa-1 cells undergoing a
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cellular processing (such as post-t
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8. Initial demonstration of an off-
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expression systems for several year
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accumulation of protein products, i
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Fungal Conversion of Agricultural W
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Fungal Conversion of Waste Glucose/
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Summary and Conclusions We demonstr
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are shown in Figure 1(a) and 1(b),
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Anchorage-Independent Growth (% con
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selection of seedlings demonstratin
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NMR-Based Structural Genomics Micha
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Solution-State Structure and Fold-C
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Plant Root Exudates and Microbial G
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Summary and Conclusions • The gre
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Jones-Oliveira JB, JS Oliveira, HE
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• securely moves files to a targe
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Plenary invited lecture, “The Ele
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Figure 1. X3DGEN tetrahedral mesh o
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Figure 5a. OSO volume rendering of
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Development of Models of Cell-Signa
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SOS p 23 EGFR Professor Rodland at
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Oliveira JS, JB Jones-Oliveira, and
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Figure 2. Associating a dataset mar
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to 1) incorporate three-dimensional
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shown in Figure 1. Simulated result
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HostBuilder: A Tool for the Combina
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Invariant Discretization Methods fo
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Graphics, Inc., workstation. The co
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Mixed Hamiltonian Methods for Geoch
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guyanaite, and grimaldiite (see Fig
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in the Environmental Molecular Scie
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Simulation and Modeling of Electroc
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Summary and Conclusions We implemen
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Since the implementation of the gen
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asis of previous performance, perce
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Bioinformatics for High-Throughput
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Summary and Conclusions In previous
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User Cat - Supervisor (client) Anal
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The second goal was to research way
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Figure 1. A visualization technique
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and interactions. The flexibility o
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Figure 4. A filtered version of Fig
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Development of Modeling Tools for J
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Figure 2. Schematic of experimental
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Integrated Modeling and Simulation
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(a) (b) (c) (d) Figure 1. Results o
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Thurman DA. August 2000. Collaborat
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MARC Input initial m esh and result
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(Johnson 1999; Colligan 1999; Gould
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Modeling of High-Velocity Forming f
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Global divergence error 1 10 -14 0
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that users were unlikely to appreci
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Earth System Science
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the lateral extent of the plume so
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Biogeochemical Processes and Microb
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Analyses of populations of viable a
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The first task was to establish fiv
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purged for 2 minutes. The gas sampl
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developing code architecture to min
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Berkowitz, CM. June 2000. “Atmosp
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environmental monitoring, 2) portab
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corresponded to a current density o
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Enhancing Emissions Pre-Processing
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Environmental Fate and Effects of D
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nitrogen and unpredictable eutrophi
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Figure 1. Ordinary kriging of 2 m d
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precipitation of calcite occurred i
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Interrelationships Between Processe
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phenanthrene resistant fraction con
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injection of an immiscible gas phas
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still some key kinetic issues that
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Application of a Crop Model The res
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The Nature, Occurrence, and Origin
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Particle number concentration, 1/cm
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geometry optimized AlOOH and FeOOH
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allowable parameters using thermody
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TCE + 3H + + 3Fe 2+ Fe)=> acetylene
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Use of Shear-Thinning Fluids for In
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concentration of 0.5% AMX was the m
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Roberts AL, LA Totten, WA Arnold, D
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tetra-scale computing, envisioned a
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Energy Technology and Management
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Figure 2. Setup for the second expe
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phase. The algorithms will be teste
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[Pb-212]/[Pb-212] final 100 10 1 0.
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Plasma Particle Dielectric Fiber El
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(species, sub-species, and sex), sp
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Figure 3. Relative risk of bone and
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Development of a Preliminary Physio
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Exploitation of Conventional Chemic
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Figures 3 and 4 illustrate the impa
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enefits of using a modified spread-
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Single Channel Signal 0.0025 0.0020
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Therefore, in order to extract the
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A next-generation technology is nee
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Wind Dir. Figure 2. Negative ion co
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Volumetric Imaging of Materials by
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amplitude and peak frequency change
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Figure 3. 13 C NMR spectrum of corn
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Approach Two flow loops, one that o
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Modification of Ion Exchange Resins
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Permanganate Treatment for the Deco
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minimized by medium exchange. After
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Figure 1. Thermogravimetric analysi
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Validation and Scale-Up of Monosacc
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Concentration (g/100g solution) Con
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Analysis of High-Volume, Hyper-Dime
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ecent figure of merit values. Shoul
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Probabilistic Methods Development f
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a) Traditional PCA-based process co
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Acronyms and Abbreviations 2-D two-
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PNNL-13501 - Pacific Northwest National Laboratory

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