Publications

X Term: Applied Energy Materials Group

2013

Wu, Yabi, Predrag Lazic, Geoffroy Hautier, Kristin A Persson, and Gerbrand Ceder."First principles high throughput screening of oxynitrides for water-splitting photocatalysts."Energy & Environmental Science 6.1 (2013) 157-168. DOI

2012

Gunter, Dan, Shreyas Cholia, Anubhav Jain, Michael Kocher, Kristin A Persson, Lavanya Ramakrishnan, Shyue P Ong, and Gerbrand Ceder."Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project."High Performance Computing, Networking, Storage and Analysis (SCC) 2012 (2012) 1244-1251. DOI
Zheng, Honghe, Li Zhang, Gao Liu, Xiangyun Song, and Vincent S Battaglia."Correlationship between electrode mechanics and long-term cycling performance for graphite anode in lithium ion cells."Journal of Power Sources 217 (2012) 530-537. DOI
Hautier, Geoffroy, Anubhav Jain, and Shyue P Ong."From the computer to the laboratory: materials discovery and design using first-principles calculations."Journal of Materials Science 47.21 (2012) 7317-7340. DOI
Cho, Kyu-Taek, Paul L Ridgway, Adam Z Weber, Sophia Haussener, Vincent S Battaglia, and Venkat Srinivasan."High performance hydrogen/bromine redox flow battery for grid-scale energy storage."Journal of The Electrochemical Society 159.11 (2012) A1806-A1815. DOI
Zuo, Xiang, Xiao-Min Liu, Feng Cai, Hui Yang, Xiao-Dong Shen, and Gao Liu."A novel all-solid electrolyte based on a co-polymer of poly-(methoxy/hexadecal-poly(ethylene glycol) methacrylate) for lithium-ion cell."Journal of Materials Chemistry 22.41 (2012) 22265-22271. DOI
Lee, Eunseok, and Kristin A Persson."Li absorption and intercalation in single layer graphene and few layer graphene by first principles."Nano letters 12.9 (2012) 4624-4628. DOI
Liu, Xiaosong, Jun Liu, Ruimin Qiao, Yan Yu, Hong Li, Liumin Suo, Yong-sheng Hu, Yi- De Chuang, Guojiun Shu, Fangcheng Chou, Tsu-Chien Weng, Dennis Nordlund, Dimosthenis Sokaras, Yung J Wang, Hsin Lin, Bernardo Barbiellini, Arun Bansil, Xiangyun Song, Zhi Liu, Shishen Yan, Gao Liu, Shan Qjao, Thomas J Richardson, David G Prendergast, Zahid Hussain, Frank M.F de Groot, and Wanli Yang."Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4: An In-Depth Study by Soft X-ray and Simulations."Journal of the American Chemical Society 134.33 (2012) 13708-13715. DOI
Zheng, Honghe, Jing Li, Xiangyun Song, Gao Liu, and Vincent S Battaglia."A comprehensive understanding of electrode thickness effects on the electrochemical performances of Li-ion battery cathodes."Electrochimica Acta 71 (2012) 258-265. DOI
Zheng, Honghe, Li Tan, Gao Liu, Xiangyun Song, and Vincent S Battaglia."Calendering effects on the physical and electrochemical properties of Li[Ni1/3Mn1/3Co1/3]O2 cathode."Journal of Power Sources 208 (2012) 52-57. DOI
Zheng, Honghe, Qingna Sun, Gao Liu, Xiangyun Song, and Vincent S Battaglia."Correlation between dissolution behavior and electrochemical cycling performance for LiNi1/3Co1/3Mn1/3O2-based cells."Journal of Power Sources 207 (2012) 134-140. DOI
Zheng, Honghe, Qunting Qu, Li Zhang, Gao Liu, and Vincent S Battaglia."Hard carbon: a promising lithium-ion battery anode for high temperature applications with ionic electrolyte."Rsc Advances 2.11 (2012) 4904-4912. DOI
Grimvall, Göran, Blanka Magyari-Köpe, Vidvuds Ozoliņš, and Kristin A Persson."Lattice instabilities in metallic elements."Reviews of Modern Physics 84.2 (2012). DOI
Xun, Shidi, Jin Chong, Xiangyun Song, Gao Liu, and Vincent S Battaglia."Li4P2O7 modified high performance Li3V2(PO4)3 cathode material."Journal of Materials Chemistry 22.31 (2012) 15775-15781. DOI
Persson, Kristin A, Bryn Waldwick, Predrag Lazic, and Gerbrand Ceder."Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states."Physical Review B 85.23 (2012). DOI
Jain, Anubhav, Geoffroy Hautier, Charles J Moore, Byoungwoo Kang, Jinhyuk Lee, Hailong Chen, Nancy Twu, and Gerbrand Ceder."A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries."Journal of The Electrochemical Society 159.5 (2012) A622-A633. DOI
Chen, Hailong, Geoffroy Hautier, Anubhav Jain, Charles J Moore, Byoungwoo Kang, Robert E Doe, Lijun Wu, Yime Zhu, Yuanzhi Tang, and Gerbrand Ceder."Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally."Chemistry of Materials 24 (2012) 2009-2016. DOI
Hautier, Geoffroy, Shyue P Ong, Anubhav Jain, Charles J Moore, and Gerbrand Ceder."Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability."Physical Review B 85 (2012) 155208-155208. DOI
Huang, Jijun, Gao Liu, Chengyu Song, Eduardo Saiz, and Antoni P Tomsia."Role of Molecular Chemistry of Degradable pHEMA Hydrogels in Three-Dimensional Biomimetic Mineralization."Chemistry of Materials 24.7 (2012) 1331-1337. DOI
Ma, XiaoHui, Geoffroy Hautier, Anubhav Jain, Robert E Doe, and Gerbrand Ceder."Improved Capacity Retention for LiVO2 by Cr Substitution."Journal of the Electrochemical Society 160.2 (2012) A279-A284. DOI
Chong, Jin, Shidi Xun, Xiangyun Song, Paul L Ridgway, Gao Liu, and Vincent S Battaglia."Towards the understanding of coatings on rate performance of LiFePO4."Journal of Power Sources 200 (2012) 67-76. DOI
Zheng, Honghe, Ruizhi Yang, Gao Liu, Xiangyun Song, and Vincent S Battaglia."Cooperation between active material, polymeric binder and conductive carbon additive in lithium ion battery cathode."The Journal of Physical Chemistry C 116.7 (2012) 4875-4882. DOI
Wu, Shao-Ling, Wei Zhang, Xiangyun Song, Alpesh K Shukla, Gao Liu, Vincent S Battaglia, and Venkat Srinivasan."High Rate Capability of Li(Ni1/3Mn1/3Co1/3)O2 Electrode for Li-Ion Batteries."Journal of The Electrochemical Society 159.4 (2012) A438-A444. DOI
Liu, Gao, Honghe Zheng, Xiangyun Song, and Vincent S Battaglia."Particles and polymer binder interaction: a controlling factor in lithium-ion electrode performance."Journal of The Electrochemical Society 159.3 (2012) A214-A221. DOI
Lee, Eunseok, and Kristin A Persson."Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4."Energy & Environmental Science 5.3 (2012) 6047-6051. DOI