Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations

Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations

Ceramic alkali superionic conductor solid electrolytes (SICEs) play a prominent role in the development of rechargeable alkali-ion batteries, ranging from replacement of organic electrolytes to being used as separators in aqueous batteries. The aqueous stability of SICEs is an important property in determining their applicability in various roles. In this work, we analyze the aqueous stability ...

First-principles electronic-band calculations on organic conductors.

Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical parameters, to study electronic structures of organic conductors are described.

Design principles for solid-state lithium superionic conductors.

Lithium solid electrolytes can potentially address two key limitations of the organic electrolytes used in today's lithium-ion batteries, namely, their flammability and limited electrochemical stability. However, achieving a Li(+) conductivity in the solid state comparable to existing liquid electrolytes (>1 mS cm(-1)) is particularly challenging. In this work, we reveal a fundamental relations...

Structural stability of Ni–Mo compounds from first-principles calculations

The Ni–Mo alloy system is studied. In contrast to the existing Ni–Mo binary phase diagram that shows three stable compounds, b-Ni4Mo, c-Ni3Mo, and d-NiMo, it is determined that d-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni2Mo and Ni8Mo are stable at 0K. 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Magnetism of Chromia from First-Principles Calculations