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Contact information: Lawrence Livermore National Laboratory |
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Education:
- Ph.D. in Material Sciences and Engineering, Iowa State University, 2013
- B.S. in Material Sciences and Engineering, Chongqing University, China, 2008
Research interests:
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My current research focuses on using computational approaches (density functional theory, ab initio and classical molecular dynamics) to probe chemical reactions or processes occurred at solid-solid and solid-liquid interfaces that are relevant for energy storage and conversion applications. I am also interested in directly simulating experimental observables such as X-ray absorption, X-ray photoelectron and vibrational spectra and provide quantitative interpretation to the experimental results.
- Chemical processes involved in (de)hydrogenation of complex metal hydride for hydrogen storage applications
- Ion and charge transport at the electrolyte/electrode interfaces in batteries
- Gas adsorption in metal organic frameworks
Current projects include:
Selected recent publications:
- L. F. Wan and D. Prendergast. “Ion-pair dissociation on α−MoO3 surfaces: a focus on the electrolyte-cathode compatibility issue in Mg batteries” J. Phys. Chem. C 122, 398 (2018)
- L. F. Wan, Y.-S. Liu, E. S. Cho, J. D. Forster, S. Jeong, H.-T. Wang, J. J. Urban, J. Guo and D. Prendergast. “Atomically-thin interfacial suboxide key to hydrogen storage performance enhancements of magnesium nanoparticles encapsulated in reduced graphene oxide” Nano Letters 17, 5540 (2017)
- L. F. Wan, J. Incorvati, K. Poeppelmeier and D. Prendergast. “Building a fast lane for Mg diffusion in α−MoO3 by fluorine doping” Chem. Mater. 28, 6900 (2016)
- L. F. Wan, J. Wright, B. R. Perdue, T. T. Fister, S. Kim, C. A. Apblett and D. Prendergast. “Revealing electronic structure changes in Chevrel phase cathodes upon magnesiation using X-ray absorption spectroscopy” Phys. Chem. Chem. Phys. 18, 17326 (2016)
- L. F. Wan, B. R. Perdue, C. A. Apblett and D. Prendergast. “Mg desolvation and intercalation mechanism at the Mo6S8 Chevrel phase surface” Chem. Mater. 27, 5932 (2015)
- T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer and J. R. Long. “A cooperative insertion mechanism for efficient CO2 capture in diamine-appended metal-organic frameworks” Nature 519, 303 (2014)
- J. J. Velasco-Velez, C. H. Wu, T. A. Pascal, L. F. Wan, J.-H. Guo, D. Prendergast, M. B. Salmeron. “The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy” Science 346, 831 (2014)
- L. F. Wan and D. Prendergast. “The solvation structure of Mg ions in dichloro complex solutions from first-principles molecular dynamics and simulated x-ray absorption spectra” J. Am. Chem. Soc. 136, 14456 (2014)
- S. P. Beckman, L. F. Wan, J. A. Barr and T. Nishimatsu. “Effective Hamiltonian Methods for Predicting the Electrocaloric Behavior of BaTiO3” Mater. Lett. 89, 254 (2012)
- L. F. Wan and S. P. Beckman. “Fracture strength of AlLiB14” Phys. Rev. Lett. 109, 145501 (2012)