De-en Jiang, Ph.D.
Member of R&D staff
Chemical Sciences Division, Oak Ridge National Laboratory
Mailing address: P.O. Box 2008, MS 6201, Oak Ridge, Tennessee 37831-6201, USA
Phone: +1 (865) 574-5199 (work); Fax: +1 (865) 576-523
E-mail: jiangd AT ornl.gov
Education
• PhD, Chemistry (Physical), 2005, University of California, Los Angeles (UCLA)
• MS, Chemistry (Physical), 2000, Peking University, Beijing, China
• BS, Chemistry, 1997, Peking University, Beijing, China
Research interests
• Structures and properties of nanoparticles and nanographenes
• Functionalization of nanoparticle and substrate surfaces
• Surface chemistry, adsorption, separations, and catalysis
• Molecular dynamics of novel ionic liquids
• Crystal structures and energetics
Research and professional Experience
11/’06 – present Member of R&D Staff, Oak Ridge National Laboratory (ORNL)
• Using computational methods to understand the interfacial properties of nanomaterials for separations and catalysis.
07/’05 – 11/’06 Postdoctoral Research Associate, ORNL
Mentors: Dr. Sheng Dai and Dr. Bobby G. Sumpter
• Using first principles periodic density-functional theory (DFT) techniques examined binding between aryl groups and nano graphene ribbons, the interaction between aryl groups and metal surfaces, and silica-supported silver salts for ethylene/ethane separation.
08/’04 – 06/’05 Visiting Student Research Collaborator, Princeton University
01/’02 – 08/’04 Graduate Student Researcher, UCLA
Advisor: Prof. Emily A. Carter
Dissertation title: “Chemistry of iron surfaces and interfaces from first principles”
• Applied first principles periodic DFT techniques to examine energetics and pathways for diffusion in solids and reactions on surfaces
• Used nudged elastic band method to locate transition states and minimum energy paths for dissociation of small molecules on Fe and alloy surfaces
• Analyzed geometries, densities of states, and charge distributions to understand bonding on surfaces and at interfaces.
09/’98 – 06/’00 Graduate Research Assistant, Peking University, China
Advisors: Profs. Youchang Xie and Biying Zhao
Thesis title: “Supported solid bases as regenerable adsorbents for flue gas desulfurization”
• Prepared alumina-supported adsorbents, characterized them with BET surface area measurement, XRD, IR, and XPS, and measured their capacity to adsorb SO2 with a fixed-bed reactor and gas chromatography.
09/’96 – 07/’97 Undergraduate researcher, Peking University, China
Advisors: Profs. Youchang Xie and Biying Zhao
Thesis title: “Supported solid bases as a co-catalyst for sweetening jet fuel”
• Prepared alumina and zirconia-supported catalysts, characterized them with BET surface area measurement and XRD, and collaborated with Research Institute of Petroleum Processing, SINOPEC, to test the catalysts’ performance to sweeten the jet fuel.
Awards and Honors
• American Physical Society-Division of Chemical Physics Graduate Student Travel Award, 2005
• George Gregory Research Award, UCLA, 2004
• Dissertation Year Fellowship, UCLA, 2004
• Morton M. Traum Award finalist, American Vacuum Society, 2003
• Graduate Student Academic Award, UCLA, 2001
• Freshman Award, Peking University, 1993
• First-class Award of National Chemistry Olympiad of China, 1993
Professional Affiliations
• American Chemical Society (since 2001)
• American Physical Society (since 2001)
Referee For peer-reviewed journals
• Journal of the American Chemical Society, Journal of Physical Chemistry
• Physical Review Letters, Physical Review B
• Surface Science, Applied Surface Science
• Catalysis Today, Journal of Molecular Catalysis
• Chemical Physics Letters
• Philosophical Magazine,Physica Status Solidi
peer-reviewed Publications ( * denotes the corresponding author)
39. Wang, X. Q.; Jiang, D. E.; Dai, S.* "Surface Modification of Ordered Mesoporous Carbons via 1,3-Dipolar Cycloaddition of Azomethine Ylides." Chem. Mater., submitted.
38. Jiang, D. E.*; Luo, W. D.; Tiago, M. L.; Dai, S. "In Search of a Structural Model for a Thiolate-protected Au38 Cluster." J. Phys. Chem. C, submitted. (arXiv)
37. Jiang, D. E.*; Dai, S. "First principles molecular dynamics simulation of a task-specific ionic liquid based on silver-olefin complex: atomistic insight into separation process." J. Phys. Chem. B, submitted. (arXiv)
36. Custelcean, R*; Jiang, D. E.; Hay, B. P.; Luo, W. S.; Gu, B. H. "Hydrogen-Bonded Helices for Anion Binding and Separation." Crys. Growth Des., in press.
35. Jiang, D. E.*; Dai, S. "Spin States of Zigzag-edged Möbius Graphene Nanoribbons from First Principles." J. Phys. Chem. C, 112, 5348 (2008). (doi, arXiv)
34. Jiang, D. E.*; Tiago, M. L.; Luo, W. D.; Dai, S. "The 'Staple' Motif: a Key to Stability of Thiolate-Protected Gold Nanoclusters." J. Am. Chem. Soc. (Communication), 130, 2777 (2008). (doi)
33. Custelcean, R*; Remmy, P.; Bonnesson, P. V.; Jiang, D. E.; Moyer, B. A. "Sulfate Recognition by Persistent Crystalline Capsules with Rigidified Hydrogen Bonding Cavities."Angew. Chem. Int. Ed., 47, 1866 (2008). (doi)
32. Huang, J. F.; Luo, H. M.; Liang, C. D.; Jiang, D. E.; Dai, S.* "Advanced Liquid Membranes Based on Novel Ionic Liquids for Selective Separation of Olefin/Paraffin via Olefin-Facilitated Transport." Ind. Chem. Eng. Res., 47, 881 (2008) (doi).
31. Jiang, D. E.*; Dai, S. “Electronic ground state of higher acenes.” J. Phys. Chem. A, 112, 332 (2008). (doi, arXiv)
30. Chen, Z. F.*; Jiang, D. E.*; Lu, X.; Bettinger, H. F.; Dai, S.; Schleyer, P. v. R.; Houk, K. N. "Open-Shell Singlet Character of Cyclacenes and Short Zigzag Nanotubes." Org. Lett., 9, 5449 (2007). (doi)
29. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “First principles study of magnetism in nanographenes.” J. Chem. Phys., 127, 124703 (2007). (doi, arXiv)
28. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “Unique chemical reactivity of a graphene nanoribbon’s zigzag edge.” J. Chem. Phys., 126, 134701 (2007). (doi, arXiv)
27. Johnson, D.; Jiang, D. E.; Carter, E. A.* “Structure, Magnetism, and Adhesion at Cr/Fe Interfaces from Density Functional Theory.” Surf. Sci., 601, 609 (2007). (doi)
26. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “How do aryl groups attach to a graphene sheet?” J. Phys. Chem. B (Letter), 110, 23628 (2006). (doi)
25. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “Structure and bonding between an aryl group and metal surfaces.” J. Am. Chem. Soc. (Communication), 128, 6030 (2006). (doi)
24. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “Olefin adsorption on silica-supported silver salts – A DFT study.” Langmuir, 22, 5716 (2006). (doi)
23. Jiang, D. E.; Carter, E. A.* “Prediction of a Highly Activated State of CO Adsorbed on an Al/Fe(100) Bimetallic Surface.” J. Phys. Chem. B, 110, 22213 (2006). (doi)
22. Jiang, D. E.; Carter, E. A.* “First-principles study of the interfacial adhesion between SiO2 and MoSi2.” Phys. Rev. B, 72, 165410 (2005). (doi)
21. Jiang, D. E.; Carter, E. A.* “Effects of Alloying on the Chemistry of CO and H2S on Fe Surfaces.” J. Phys. Chem. B, 109, 20469 (2005). (doi)
20. Jiang, D. E.; Carter, E. A.* “Prediction of strong adhesion at the MoSi2/Fe interface.” Acta Mater., 53, 4489 (2005).(doi)
19. Jiang, D. E.; Carter, E. A.* “First principles study of H2S adsorption and dissociation on Fe(110).” Surf. Sci., 583, 60 (2005). (doi)
18. Jiang, D. E.; Carter, E. A.* “Carbon atom adsorption on and diffusion into Fe(110) and Fe(100) from first principles.” Phys. Rev. B, 71, 45402 (2005). (doi)
17. Jiang, D. E.; Carter, E. A.* “First principles study of H2S adsorption and dissociation on Fe(100).” J. Phys. Chem. B, 108, 19140 (2004). (doi)
16. Jiang, D. E.; Carter, E. A.* “Adsorption and dissociation of CO on Fe(110) from first principles.” Surf. Sci., 570, 167 (2004). (doi)
15. Jiang, D. E.; Carter, E. A.* “First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metals.” Acta Mater., 52, 4801 (2004). (doi)
14. Jiang, D. E.; Carter, E. A.* “Diffusion of interstitial hydrogen into and through bcc Fe from first principles.” Phys. Rev. B, 70, 064102 (2004). (doi)
13. Jiang, D. E.; Carter, E. A.* “Carbon dissolution and diffusion in ferrite and austenite from first principles.” Phys. Rev. B, 67, 214103 (2003). (doi)
12. Jiang, D. E.; Carter, E. A.* “Structures and energetics of adsorbed hydrogen on Fe(110) from first principles.” Surf. Sci., 547, 85 (2003). (doi)
11. Zhao, B.*; Jiang, D. E.; Xie, Y. “Dispersion of Na2CO3 on g-Al2O3 and the threshold effect in flue-gas desulphurization.” Fuel, 81, 1565 (2002). (doi)
10. Huang, X.; Huang, H.*; Jiang, D. E.; Zhao, B. “Investigation of the Structure of g-Al2O3-Supported MgO by Surface Extended Energy Loss Fine Structure.” J. Phys. Chem.A, 106, 2815 (2002). (doi)
9. Jiang, D. E.; Zhao, B.*; Xie, Y.; Pan, G.; Ran, G.; Min, E. “Structure and basicity of g-Al2O3-supported MgO and its application to mercaptan oxidation.” Appl. Catal. A, 219, 69 (2001). (doi)
8. Jiang, D. E.; Zhao, B.; Xie, Y.* “Studies on the performance of K2CO3/g-Al2O3 for SO2 adsorption.” Chem. J. Chinese Univ., 22, 1741 (2001).
7. Zhu, Y.*; Zhuang, W.; Jiang, D. E.; Xie, Y. “Basicity and dispersion state of alkaline earth metal compounds on the surface of ZrO2.” Chinese J. Catal., 21, 52 (2000).
6. Jiang, D. E.; Zhao, B.*; Huang, H.; Xie, Y.; Pan, G.; Ran, G.; Min, E. “Dispersion of cobalt(II) phthalocyaninetetrasulfonate on active carbon.” Appl. Catal. A, 192, 1 (2000). (doi)
5. Jiang, D. E.; Pan, G.; Zhao, B.*, Ran, G.; Xie, Y.; Min, E. “Preparation of ZrO2-supported MgO with high surface area and its use in mercaptan oxidation of jet fuel.” Appl. Catal. A, 201, 169 (2000). (doi)
4. Huang, X.; Huang, H.*; Jiang, D. E.; Zhao, B. “Investigation of the Structures of Mg-Al Mixed Oxides by SEELFS.” Acta Chimica Sinica, 58, 909 (2000).
3. Jiang, D. E.; Zhao, B.*; Xie, Y. “Thermal decomposition behavior of Mg(NO3)2 on g-Al2O3 and basicity of MgO/g-Al2O3.” Acta Physico-Chimica Sinica, 16, 105 (2000).
2. Jiang, D. E.; Zhao, B.; Xie, Y.* “Recent Developments in Removal of H2S and SO2 by Adsorption.” Chemistry (Huaxue Tongbao), (2), 25 (2000).
1. Wang, X.; Zhao, B.; Jiang, D. E.; Xie, Y.* “Monolayer dispersion of MoO3, NiO and their precursors on g-Al2O3.” Appl. Catal. A 188, 201 (1999). (doi)
Invited Presentations and seminars
• 04/2008: “From nanographenes to gold nanoclusters: A density functional theory approach.” Department of Chemistry, Tsinghua University, Beijing, China.
• 04/2008: “Applications of density functional theory from nanographenes to gold nanoclusters.” Department of Chemistry, Renmin University of China, Beijing, China.
• 04/2008: “From nanographenes to gold nanoclusters: A density functional theory approach.” Colleage of Chemistry and Molecular Engineering, Peking University, Beijing, China.
• 04/2008: “From nanographenes to gold nanoclusters: A density functional theory approach.” Colleage of Chemistry, Jilin University, Changchun, China.
• 04/2008: “Interesting chemistry and physics of nanographenes from first principles.” Polymer Physics Seminar, Department of Chemistry, University of Massachusetts Lowell, MA.
• 03/2007: “The chemical reactivity of a nano graphene ribbon’s zigzag edge.” Talk given at the 233rdAmerican Chemical Society National Meeting, Chicago, IL.
Contributed Presentations
• 10/2007: “Properties of pi-electrons in nanographenes.” Talk given at the 59th Southeastern Regional Meeting of the American Chemical Society (SERMACS 2007), Greenville, SC.
• 10/2007: “Computational studies of novel separation media.” Poster given at the 15th Symposium on Separation Science & Technology for Energy Applications, Gatlinburg, TN.
• 10/2007: “First principles investigation of nanographenes.” Talk given at the 2007 Annual Symposium of the Southeastern Catalysis Society, Asheville, NC.
• 04/2007: “Computational studies of novel separation media.” Talk given at the US Department of Energy Heavy Element Chemistry-Separations Contractors’ Meeting, Annapolis, MD.
• 03/2006: “Silica-supported silver salts for olefin/paraffin separation ― A DFT study.” Talk given at the 231thAmerican Chemical Society National Meeting, Atlanta, GA.
• 08/2005: “Chemistry of iron surfaces and interfaces from first principles.” Poster presented at the 230thAmerican Chemical Society National Meeting, Washington, DC.
• 05/2005: “Structure, bonding, and adhesion of MoSi2/Fe and SiO2/MoSi2 from first principles.” Talk given at the International Conference on Metallurgical Coatings and Thin Films (ICMCTF), San Diego, CA.
• 03/2005: “Structure, bonding, and adhesion of MoSi2/Fe and SiO2/MoSi2 from first principles.” Talk given at the American Physical Society March Meeting, Los Angeles, CA.
• 02/2005: “Prediction of a highly activated state of CO on an ultra-thin Al film on Fe(100).” Poster presented at the 2005 Gordon Research Conference: Chemical Reactions at Surfaces.
• 11/2004: “H2S adsorption and dissociation on Fe-Al and Fe-Si alloy surfaces from first principles.” Talk given at the American Vacuum Society 51th International Symposium, Anaheim, CA.
• 08/2004: “Comparison of g-alumina supported MgO and bulk mixed Mg-Al oxide as solid base catalysts.” Talk given at the 228thAmerican Chemical Society National Meeting, Philadelphia, PA.
• 08/2004: “g-alumina supported Na2CO3,K2CO3, and CuO for flue gas desulphurization.” Talk given at the 228thAmerican Chemical Society National Meeting, Philadelphia, PA.
• 03/2004: “H2S dissociation on Fe(110) and Fe(100) from first principles.” Poster presented at the 227thAmerican Chemical Society National Meeting, Anaheim, CA.
• 02/2004: “H2S adsorption and dissociation on FeAl surfaces from first principles.” Poster presented at the 2ndUniversity of California Symposium on Surface Science, UCSD, CA.
• 11/2003: “Surface chemistry of carburization and embrittlement of Fe from first principles.” Talk given at the American Vacuum Society 50th International Symposium, Baltimore, MD.
Teaching Experience
09/2000 – 12/2001 Teaching Assistant, UCLA
• One quarter (ten-week) “Physical Chemistry” (for 50+ juniors and seniors)
duties: leading discussion, holding office hours, and grading assignments and exams.
• Two quarter “General and Organic Chemistry Lab” (for 20+ freshmen)
duties: leading lab, holding office hours, and grading assignments and exams.
• One quarter “Physical Chemistry Lab” (for 10+ seniors)
duties: fixing instruments, and helping lab.
02/1999 – 07/1999 Teaching Assistant, Peking University
• One semester “Structural Chemistry” (for 20+ juniors)
duties: leading discussion and demo, holding office hours, and grading assignments and exams.
