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$\mathcal{P}^2$: Combining pressure and electrochemistry to synthesize superhydrides by Guan, Pin-Wen; Hemley, Russell J.; Viswanathan, Venkatasubramanian is a scholarly article available to read on EtoBox.

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Recently, superhydrides have been computationally identified and subsequently synthesized with a variety of metals at very high pressures. In this work, we evaluate the possibility of synthesizing superhydrides by uniquely combining electrochemistry and applied pressure. We perform computational searches for palladium superhydrides using density functional theory and particle swarm optimization calculations over a broad range of pressures and electrode potentials. We incorporate exchange-correlation functional uncertainty using the Bayesian error estimation formalism to quantify the uncertainty associated with the identified stable phases. Based on a thermodynamic analysis, we construct pressure-potential phase diagrams and provide an alternate synthesis concept, $\mathcal{P}^2$ (pressure-potential), to accessing novel phases having high hydrogen content. Palladium-hydrogen is a widely-studied material system with the highest hydride phase being Pd$_3$H$_4$. Most strikingly for this system, at potentials above hydrogen evolution and $\sim$300 MPa pressure, we find the possibility to make palladium superhydrides (e.g., PdH$_{10}$). We demonstrate the generalizability of this approac

Author

Guan, Pin-Wen; Hemley, Russell J.; Viswanathan, Venkatasubramanian

Published

2020

Language

EN