DFT and AIMD predictions of Li ₂ XBH ₆ (X = Li, Na, K) double perovskites for efficient hydrogen storage and photocatalytic applications

Partha Podder; Joy Kumar Sharkar; Md. Al-Amin; R.M. Tanvir; Siyam Sheikh; M. T. Nasir; A. Rayhan; S. Mahmud

doi:10.1039/d6ma00292g

January 1, 2026Materials AdvancesOpen Access

DFT and AIMD predictions of Li ₂ XBH ₆ (X = Li, Na, K) double perovskites for efficient hydrogen storage and photocatalytic applications

View Full Paper

Ask AI

Bookmark

Share

Key Points

This research aims to explore the properties of Li2XBH6 (X = Li, Na, K) double perovskites for efficient hydrogen storage and photocatalytic applications.
Utilized density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations to predict material properties.
Analyzed thermodynamic stability to assess suitability for applications.
Identified Li2XBH6 double perovskites as stable materials for hydrogen storage and photocatalytic applications.
Predictions indicate enhanced performance compared to traditional materials.

Ask about this paper

Answers are grounded in this paper and cite their sources.

Implication

Demonstrates thermodynamic stability in Li2XBH6 double perovskites, indicating potential for efficient hydrogen storage and photocatalytic use.

Abstract

Multifunctional materials of Li 2 XBH 6 (X = Li, Na, K) double perovskite halides for hydrogen storage and photocatalytic application with thermodynamic stability.

Discussion

No takes yet. Share an insight, caveat, or question.

Cite This Study

Podder et al. (2026) studied this question.

synapsesocial.com/papers/69f8380b3ed186a739982559 https://doi.org/10.1039/d6ma00292g

View Full Paper

Ask AI

Bookmark

Share

DFT and AIMD predictions of Li ₂ XBH ₆ (X = Li, Na, K) double perovskites for efficient hydrogen storage and photocatalytic applications

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

DFT and AIMD predictions of Li ₂ XBH ₆ (X = Li, Na, K) double perovskites for efficient hydrogen storage and photocatalytic applications

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Keep reading

Keep reading