331 citations · 619 across the 4 of their papers we have counts for
4 papers
Thermodynamic Screening of Metal-Substituted MOFs for Carbon Capture
Hyun Seung Koh, Malay Kumar Rana, Jinhyung Hwang +1
Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possib…
Charge transport in lithium peroxide: Relevance for rechargeable metal-air batteries
Maxwell D. Radin, Donald J. Siegel
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing th…
Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures
Donald J. Siegel, C. Wolverton, V. Ozolins
We propose a set of thermodynamic guidelines aimed at facilitating more robust screening of hydrogen storage reactions. The utility of the guidelines is illustrated by reassessing…
Reaction energetics and crystal structure of Li4BN3H10 from first principles
Donald J. Siegel, C. Wolverton, V. Ozolins
Using density functional theory we examine the crystal structure and the finite-temperature thermodynamics of formation and dehydrogenation for the new quaternary hydride Li4BN3H10…