Search Results - "Persson, Kristin"

Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges by Canepa, Pieremanuele, Sai Gautam, Gopalakrishnan, Hannah, Daniel C, Malik, Rahul, Liu, Miao, Gallagher, Kevin G, Persson, Kristin A, Ceder, Gerbrand

“…The rapidly expanding field of nonaqueous multivalent intercalation batteries offers a promising way to overcome safety, cost, and energy density limitations…”
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The lithiation process and Li diffusion in amorphous SiO2 and Si from first-principles by Sivonxay, Eric, Aykol, Muratahan, Persson, Kristin A.

“…Silicon is considered the next-generation, high-capacity anode for Li-ion energy storage applications, however, despite significant effort, there are still…”
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Wide Band Gap Chalcogenide Semiconductors by Woods-Robinson, Rachel, Han, Yanbing, Zhang, Hanyu, Ablekim, Tursun, Khan, Imran, Persson, Kristin A, Zakutayev, Andriy

“…Wide band gap semiconductors are essential for today’s electronic devices and energy applications because of their high optical transparency, controllable…”
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Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives by Chen, Xiang, Hou, Tingzheng, Persson, Kristin A., Zhang, Qiang

“…[Display omitted] Lithium–sulfur (Li–S) batteries are considered as promising candidates for next-generation energy storage devices due to their ultrahigh…”
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Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles by Lee, Eunseok, Persson, Kristin A

“…We present an exhaustive first-principles investigation of Li absorption and intercalation in single layer graphene and few layer graphene, as compared to bulk…”
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Efficient calculation of carrier scattering rates from first principles by Ganose, Alex M., Park, Junsoo, Faghaninia, Alireza, Woods-Robinson, Rachel, Persson, Kristin A., Jain, Anubhav

“…The electronic transport behaviour of materials determines their suitability for technological applications. We develop a computationally efficient method for…”
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Structural and Chemical Evolution of the Layered Li-Excess LixMnO3 as a Function of Li Content from First-Principles Calculations by Lee, Eunseok, Persson, Kristin A.

“…Li2MnO3 is a critical component in the family of “Li‐excess” materials, which are attracting attention as advanced cathode materials for Li‐ion batteries…”
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Computational predictions of energy materials using density functional theory by Jain, Anubhav, Shin, Yongwoo, Persson, Kristin A.

“…In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have…”
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Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations by Xie, Xiaowei, Persson, Kristin A, Small, David W

“…Machine learning (ML) approximations to density functional theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the…”
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Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum by Aykol, Muratahan, Persson, Kristin A

“…Native surface films play a key role in the oxidation and corrosion protection of functional and structural materials. Here, we present a fully ab initio…”
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A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis by McDermott, Matthew J., Dwaraknath, Shyam S., Persson, Kristin A.

“…Accelerated inorganic synthesis remains a significant challenge in the search for novel, functional materials. Many of the principles which enable “synthesis…”
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Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states by Persson, Kristin A., Waldwick, Bryn, Lazic, Predrag, Ceder, Gerbrand

“…We present an efficient scheme for combining ab initio calculated solid states with experimental aqueous states through a framework of consistent reference…”
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Oxygen Loss on Disordered Li-Excess, Mn-Rich Li-Ion Cathode Li2MnO2F through First-Principles Modeling by Burns, Jordan, Persson, Kristin A.

“…Oxygen evolution energies were calculated for the {100}, {110}, {111}, and {112} type facets of the rock-salt-structured cation-disordered Li-excess, Mn-rich…”
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Nucleation of metastable aragonite CaCO₃ in seawater by Sun, Wenhao, Jayaraman, Saivenkataraman, Chen, Wei, Persson, Kristin A., Ceder, Gerbrand

“…Significance Crystallization from solution is a materials synthesis process common both in nature and in the laboratory. Unlike conventional high-temperature…”
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Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework by Cheng, Jianli, Sivonxay, Eric, Persson, Kristin A

“…Cathode surface coatings are widely used industrially as a means to suppress degradation and improve electrochemical performance of lithium-ion batteries…”
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Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery by Singh, Arunima K., Montoya, Joseph H., Gregoire, John M., Persson, Kristin A.

“…The photocatalytic conversion of the greenhouse gas CO 2 to chemical fuels such as hydrocarbons and alcohols continues to be a promising technology for…”
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The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles by Ong, Shyue Ping, Cholia, Shreyas, Jain, Anubhav, Brafman, Miriam, Gunter, Dan, Ceder, Gerbrand, Persson, Kristin A.

“…In this paper, we describe the Materials Application Programming Interface (API), a simple, flexible and efficient interface to programmatically query and…”
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Promises and Challenges of Next-Generation “Beyond Li-ion” Batteries for Electric Vehicles and Grid Decarbonization by Tian, Yaosen, Zeng, Guobo, Rutt, Ann, Shi, Tan, Kim, Haegyeom, Wang, Jingyang, Koettgen, Julius, Sun, Yingzhi, Ouyang, Bin, Chen, Tina, Lun, Zhengyan, Rong, Ziqin, Persson, Kristin, Ceder, Gerbrand

“…The tremendous improvement in performance and cost of lithium-ion batteries (LIBs) have made them the technology of choice for electrical energy storage. While…”
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Ion Correlations and Their Impact on Transport in Polymer-Based Electrolytes by Fong, Kara D, Self, Julian, McCloskey, Bryan D, Persson, Kristin A

“…The development of next-generation polymer-based electrolytes for energy storage applications would greatly benefit from a deeper understanding of transport…”
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The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries by Hou, Tingzheng, Fong, Kara D, Wang, Jingyang, Persson, Kristin A

“…Despite the extensive employment of binary/ternary mixed-carbonate electrolytes (MCEs) for Li-ion batteries, the role of each ingredient with regards to the…”
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