Concepedia

Performance enhancement mechanisms of calcium-based thermochemical energy storage compounds: insights from first-principles and experimental investigations

Shengjie Guo, Xiao Tian, Jun Yan, Shenghong Ju, Changying Zhao

Journal of Materials Chemistry A · 2024 · 12 citations · 41 references

DOI

Concepts

Abstract

This work establishes a structure–performance relationship between the atomic parameters of metals and the performance of modified calcium-based TCES materials.

References

41

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

First-principles Phonon Calculations with Phonopy and Phono3py

Atsushi Togo · Journal of the Physical Society of Japan · 2022 · 1.6K citations · Full text

, , +11

Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons

E. Clementi, D. L. Raimondi, William P. Reinhardt · The Journal of Chemical Physics · 1967 · 1.5K citations

, , +15