Publications

X Term: Applied Energy Materials Group

2011

Ceder, Gerbrand, Geoffroy Hautier, Anubhav Jain, and Shyue P Ong."Recharging lithium battery research with first-principles methods."MRS Bulletin 36.03 (2011) 185-191. DOI
Hautier, Geoffroy, Anubhav Jain, Hailong Chen, Charles J Moore, Shyue P Ong, and Gerbrand Ceder."Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations."Journal of Materials Chemistry 21 (2011) 17147-17153. DOI
Xun, Shidi, Xiangyun Song, Linwang Wang, Michael E Grass, Zhi Liu, Vincent S Battaglia, and Gao Liu."The Effects of Native Oxide Surface Layer on the Electrochemical Performance of Si Nanoparticle-Based Electrodes."Journal of The Electrochemical Society 158 (2011) A1260-A1266. DOI
Liu, Gao, Shidi Xun, Nenad Vukmirovic, Xiangyun Song, Paul Olalde-Velasco, Honghe Zheng, Vincent S Battaglia, Linwang Wang, and Wanli Yang."Polymers with tailored electronic structure for high capacity lithium battery electrodes."Advanced Materials 23.40 (2011) 4679-4683. DOI
Chong, Jin, Shidi Xun, Honghe Zheng, Xiangyun Song, Gao Liu, Paul L Ridgway, Ji Q Wang, and Vincent S Battaglia."A comparative study of polyacrylic acid and poly (vinylidene difluoride) binders for spherical natural graphite/LiFePO4 electrodes and cells."Journal of Power Sources 196.18 (2011) 7707-7714. DOI
Mueller, Tim, Geoffroy Hautier, Anubhav Jain, and Gerbrand Ceder."Evaluation of tavorite-structured cathode materials for lithium-ion batteries using high-throughput computing."Chemistry of Materials 23.17 (2011) 3854-3862. DOI
Ong, Shyue P, Vincent L Chevrier, Geoffroy Hautier, Anubhav Jain, Charles J Moore, Sangtae Kim, XiaoHui Ma, and Gerbrand Ceder."Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials."Energy & Environmental Science 4 (2011) 3680-3688. DOI
Xiao, Jie, Xiaojian Wang, Xiao-Qing Yang, Shidi Xun, Gao Liu, Phillip K Koech, Jun Liu, and John P Lemmon."Electrochemically Induced High Capacity Displacement Reaction of PEO/MoS2/Graphene Nanocomposites with Lithium."Advanced Functional Materials 21 (2011) 2840-2846. DOI
Hautier, Geoffroy, Anubhav Jain, Shyue P Ong, Byoungwoo Kang, Charles J Moore, Robert E Doe, and Gerbrand Ceder."Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio Calculations."Chemistry of Materials 23.15 (2011) 3495-3508. DOI
Jain, Anubhav, Geoffroy Hautier, Shyue P Ong, Charles J Moore, Christopher C Fischer, Kristin A Persson, and Gerbrand Ceder."Formation enthalpies by mixing GGA and GGA+ U calculations."Physical Review B 84.4 (2011). DOI
Jain, Anubhav, Geoffroy Hautier, Charles J Moore, Shyue P Ong, Christopher C Fischer, Tim Mueller, Kristin A Persson, and Gerbrand Ceder."A high-throughput infrastructure for density functional theory calculations."Computational Materials Science 50 (2011) 2295-2310. DOI
Kim, Jae C, Charles J Moore, Byoungwoo Kang, Geoffroy Hautier, Anubhav Jain, and Gerbrand Ceder."Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material."Journal of The Electrochemical Society 158.3 (2011) A309-A309. DOI
Kim, Suhan, Moon Jeong Park, Nitash P Balsara, Gao Liu, and Andrew M Minor."Minimization of focused ion beam damage in nanostructured polymer thin films."Ultramicroscopy 111.3 (2011) 191-199. DOI
Hautier, Geoffroy, Christopher C Fischer, Virginie Ehrlacher, Anubhav Jain, and Gerbrand Ceder."Data Mined Ionic Substitutions for the Discovery of New Compounds."Inorganic Chemistry 50 (2011) 656-663. DOI
Xun, Shidi, Xiangyun Song, Michael E Grass, Daniel K Roseguo, Zhi Liu, Vincent S Battaglia, and Gao Li."Improved Initial Performance of Si Nanoparticles by Surface Oxide Reduction for Lithium-Ion Battery Application."Electrochemical Solid-State Letters 14.5 (2011) A61-A63 . DOI

2010

Persson, Kristin A, Yoyo Hinuma, Ying Shirley Meng, Anton Van der Ven, and Gerbrand Ceder."Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations."Physical Review B 82.12-15 (2010) 125416. DOI
Zheng, Honghe, Gao Liu, Xiangyun Song, Paul L Ridgway, Shidi Xun, and Vincent S Battaglia."Cathode performance as a function of inactive material and void fractions."Journal of The Electrochemical Society 157.10 (2010) A1060-A1066. DOI
Hautier, Geoffroy, Christopher C Fischer, Anubhav Jain, Tim Mueller, and Gerbrand Ceder."Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory."Chemistry of Materials 22 (2010) 3762-3767. DOI
Jain, Anubhav, S.-A Seyed-Reihani, Christopher C Fischer, David J Couling, Gerbrand Ceder, and William H Green."Ab initio screening of metal sorbents for elemental mercury capture in syngas streams."Chemical Engineering Science 65.10 (2010) 3025-3033. DOI
Zheng, Honghe, Gao Liu, and Vincent S Battaglia."Film-forming properties of propylene carbonate in the presence of a quaternary ammonium ionic liquid on natural graphite anode."The Journal of Physical Chemistry C 114.13 (2010) 6182-6189. DOI
Ong, Shyue P, Anubhav Jain, Geoffroy Hautier, Byoungwoo Kang, and Gerbrand Ceder."Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations."Electrochemistry Communications 12.3 (2010) 427-430. DOI
Persson, Kristin A, Vijay A Sethuraman, Laurence J Hardwick, Yoyo Hinuma, Ying Shirley Meng, Anton Van der Ven, Venkat Srinivasan, Robert Kostecki, and Gerbrand Ceder."Lithium diffusion in graphitic carbon."The Journal of Physical Chemistry Letters 1.8 (2010) 1176-1180. DOI
Zheng, Honghe, Gao Liu, Xiangyun Song, Paul L Ridgway, Shidi Xun, and Vincent S Battaglia."An Optimization of Electrode Energy and Power Density through of Variations in Inactive Material and Electrode Porosity."J. Elec. Chem (2010).

2009

Tang, Lei, Byungchan Han, Kristin A Persson, Cody Friesen, Ting He, Karl Sieradzki, and Gerbrand Ceder."Electrochemical stability of nanometer-scale Pt particles in acidic environments."Journal of the American Chemical Society 132.2 (2009) 596-600. DOI
Kim, Suhan, Gao Liu, and Andrew M Minor."FIB Sample Preparation of Polymer Thin Films on Hard Substrates Using the Shadow-FIB method."Microscopy Today 17 (2009) 20-23.