Deyu Lu

Brookhaven National Laboratory

Center for Functional Nanomaterials
Bldg. 735, Room 1002
P.O. Box 5000
Upton, NY 11973-5000

(631) 344-2089
dlu@bnl.gov

Expertise | Research | Education | Appointments | Publications

Expertise

• Electronic Structure Theory
• Many-body perturbation theory
• Structure, electronic and optical properties
• Computational X-ray absorption spectroscopy
• Machine learning in materials science

Research Activities

My research interest is to develop and apply of first-principle methods, including density functional theory and many-body perturbation theory, to study fundamental physical properties of materials. Current research topics include catalytic properties of 2D model zeolite, first-principles modeling of X-ray spectroscopy (e.g. XPS, XAS, and XES) in catalysis and battery materials, and understanding the structure-property relationship of materials with machine learning methods.

Education

• B.S., Physics: Tsinghua University, China,1997
• M.S., Physics: Chinese Academy of Sciences, 2000
• PhD, Physics: University of Illinois at Urbana-Champaign, 2000

Professional Appointments

• 2018 – present: Physicist with continuing appointment, Center for Functional Nanomaterials, Brookhaven National Laboratory
• 2015 – 2018: Physicist, Center for Functional Nanomaterials, Brookhaven National Laboratory
• 2012 – 2015: Associate Physicist, Center for Functional Nanomaterials, Brookhaven National Laboratory
• 2012 – present: Adjunct Professor, Materials Science and Engineering Dept., Stony Brook University
• 2010 – 2012: Assistant Physicist, Center for Functional Nanomaterials, Brookhaven National Laboratory
• 2006 – 2010: Postdoctoral Researcher, Department of Chemistry, University of California, Davis

Selected Publications

• Carbone MR, Topsakal M, Lu D, Yoo S (2020) Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy. Physical Review Letters. doi: 10.1103/physrevlett.124.156401
• Zhang W, Seo D-H, Chen T, Wu L, Topsakal M, Zhu Y, Lu D, Ceder G, Wang F (2020) Kinetic pathways of ionic transport in fast-charging lithium titanate. Science 367:1030–1034. doi: 10.1126/science.aax3520
• Yan D, Topsakal M, Selcuk S, Lyons JL, Zhang W, Wu Q, Waluyo I, Stavitski E, Attenkofer K, Yoo S, Hybertsen MS, Lu D, Stacchiola DJ, Liu M (2019) Ultrathin Amorphous Titania on Nanowires: Optimization of Conformal Growth and Elucidation of Atomic-Scale Motifs. Nano Letters 19:3457–3463. doi: 10.1021/acs.nanolett.8b04888
• Carbone MR, Yoo S, Topsakal M, Lu D (2019) Classification of local chemical environments from x-ray absorption spectra using supervised machine learning. Physical Review Materials. doi: 10.1103/physrevmaterials.3.033604
• Zhong J, Wang M, Akter N, Kestell JD, Niu T, Boscoboinik AM, Kim T, Stacchiola DJ, Wu Q, Lu D, Boscoboinik JA (2019) Ionization-Facilitated Formation of 2D (Alumino)Silicate–Noble Gas Clathrate Compounds. Advanced Functional Materials 29:1806583. doi: 10.1002/adfm.201806583
• Zhang W, Topsakal M, Cama C, Pelliccione CJ, Zhao H, Ehrlich S, Wu L, Zhu Y, Frenkel AI, Takeuchi KJ, Takeuchi ES, Marschilok AC, Lu D, Wang F (2017) Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints. Journal of the American Chemical Society 139:16591–16603. doi: 10.1021/jacs.7b07628
• Zhong J-Q, Wang M, Akter N, Kestell JD, Boscoboinik AM, Kim T, Stacchiola DJ, Lu D, Boscoboinik JA (2017) Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems. Nature Communications. doi: 10.1038/ncomms16118
• Timoshenko J, Lu D, Lin Y, Frenkel AI (2017) Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles. The Journal of Physical Chemistry Letters 8:5091–5098. doi: 10.1021/acs.jpclett.7b02364
• Wang M, Zhong J-Q, Kestell J, Waluyo I, Stacchiola DJ, Boscoboinik JA, Lu D (2016) Energy Level Shifts at the Silica/Ru(0001) Heterojunction Driven by Surface and Interface Dipoles. Topics in Catalysis 60:481–491. doi: 10.1007/s11244-016-0704-x
• Ge X, Lu D (2015) Local representation of the electronic dielectric response function. Physical Review B. doi: 10.1103/physrevb.92.241107