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14 results on '"Scullin, William"'

1. Fast Mg 2+ diffusion in Mo 3 (PO 4 ) 3 O for Mg batteries

Author

Rong, Ziqin, Xiao, Penghao, Liu, Miao, Huang, Wenxuan, Hannah, Daniel C, Scullin, William, Persson, Kristin A, and Ceder, Gerbrand

Subjects
Engineering, Materials Engineering, Chemical Sciences, Physical Chemistry, Organic Chemistry, Chemical sciences
Abstract

In this work, we identify a new potential Mg battery cathode structure Mo3(PO4)3O, which is predicted to exhibit ultra-fast Mg2+ diffusion and relatively high voltage based on first-principles density functional theory calculations. Nudged elastic band calculations reveal that the migration barrier of the percolation channel is only ∼80 meV, which is remarkably low, and comparable to the best Li-ion conductors. This low barrier is verified by ab initio molecular dynamics and kinetic Monte Carlo simulations. The voltage and specific energy are predicted to be ∼1.98 V and ∼173 W h kg-1, respectively. If confirmed by experiments, this material would have the highest known Mg mobility among inorganic compounds.

Published
2017

2. Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries.

Author

Rong, Ziqin, Xiao, Penghao, Liu, Miao, Huang, Wenxuan, Hannah, Daniel C, Scullin, William, Persson, Kristin A, and Ceder, Gerbrand

Subjects
Organic Chemistry, Chemical Sciences
Abstract

In this work, we identify a new potential Mg battery cathode structure Mo3(PO4)3O, which is predicted to exhibit ultra-fast Mg2+ diffusion and relatively high voltage based on first-principles density functional theory calculations. Nudged elastic band calculations reveal that the migration barrier of the percolation channel is only ∼80 meV, which is remarkably low, and comparable to the best Li-ion conductors. This low barrier is verified by ab initio molecular dynamics and kinetic Monte Carlo simulations. The voltage and specific energy are predicted to be ∼1.98 V and ∼173 W h kg-1, respectively. If confirmed by experiments, this material would have the highest known Mg mobility among inorganic compounds.

Published
2017

3. Theta and Mira at Argonne National Laboratory

Author

Fahey, Mark R., primary, Alexeev, Yuri, additional, Allcock, Bill, additional, Allen, Benjamin S., additional, Balakrishnan, Ramesh, additional, Benali, Anouar, additional, Booker, Liza, additional, Boyle, Ashley, additional, Briggs, Laural, additional, Brooks, Edouard, additional, Carns, Phil, additional, Cerny, Beth, additional, Cherry, Andrew, additional, Childers, Lisa, additional, Chunduri, Sudheer, additional, Coffey, Richard, additional, Collins, James, additional, Coffman, Paul, additional, Coghlan, Susan, additional, DiBennardi, Kathy, additional, Doyle, Ginny, additional, Finkel, Hal, additional, Fletcher, Graham, additional, Garcia, Marta, additional, Goldberg, Ira, additional, Goletz, Cheetah, additional, Gregurich, Susan, additional, Harms, Kevin, additional, Holohan, Carissa, additional, Insley, Joseph A., additional, Jackson, Tommie, additional, Jaseckas, Janet, additional, Jennings, Elise, additional, Jensen, Derek, additional, Jiang, Wei, additional, Kaczmarski, Margaret, additional, Knight, Chris, additional, Knowles, Janet, additional, Kumaran, Kalyan, additional, Leggett, Ti, additional, Lenard, Ben, additional, Liu, Anping, additional, Loy, Ray, additional, Malakar, Preeti, additional, Mantrala, Avanthi, additional, Martin, David E., additional, Mayorga, Guillermo, additional, McPheeters, Gordon, additional, Messina, Paul, additional, Milner, Ryan, additional, Morozov, Vitali, additional, Nault, Zachary, additional, Nelson, Denise, additional, O’Connell, Jack, additional, Osborn, James, additional, Papka, Michael E., additional, Parker, Scott, additional, Patel, Pragnesh, additional, Patel, Saumil, additional, Pershey, Eric, additional, Plzak, Renee, additional, Pope, Adrian, additional, Punzel, Jared, additional, Ramprakash, Sreeranjani, additional, ‘Skip’ Reddy, John, additional, Rich, Paul, additional, Riley, Katherine, additional, Rizzi, Silvio, additional, Rojas, George, additional, Romero, Nichols A., additional, Scott, Robert, additional, Scovel, Adam, additional, Scullin, William, additional, Shemon, Emily, additional, Som, Haritha Siddabathuni, additional, Stover, Joan, additional, Suliba, Mirek, additional, Toonen, Brian, additional, Uram, Tom, additional, Vazquez-Mayagoitia, Alvaro, additional, Vishwanath, Venkatram, additional, Waldron, R. Douglas, additional, West, Gabe, additional, Williams, Timothy J., additional, Wills, Darin, additional, Wolf, Laura, additional, Woods, Wanda, additional, and Zhang, Michael, additional

Published
2019
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13. Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries.

Author

Rong, Ziqin, Xiao, Penghao, Liu, Miao, Huang, Wenxuan, Hannah, Daniel C., Scullin, William, Persson, Kristin A., and Ceder, Gerbrand

Subjects
MAGNESIUM compounds, CATHODES, DENSITY functional theory, MOLECULAR dynamics
Abstract

In this work, we identify a new potential Mg battery cathode structure Mo3(PO4)3O, which is predicted to exhibit ultra-fast Mg2+ diffusion and relatively high voltage based on first-principles density functional theory calculations. Nudged elastic band calculations reveal that the migration barrier of the percolation channel is only ∼80 meV, which is remarkably low, and comparable to the best Li-ion conductors. This low barrier is verified by ab initio molecular dynamics and kinetic Monte Carlo simulations. The voltage and specific energy are predicted to be ∼1.98 V and ∼173 W h kg−1, respectively. If confirmed by experiments, this material would have the highest known Mg mobility among inorganic compounds. [ABSTRACT FROM AUTHOR]

Published
2017
Full Text
View/download PDF

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