Enhanced hydrogen storage in Ca-doped aluminum phosphide nanocages: A DFT study on alkali and alkaline earth metal dopants

Hydrogen is a clean and sustainable alternative to fossil fuels, but its efficient storage remains a critical challenge. This study explores the hydrogen storage potential of alkali and alkaline earth metal-doped aluminum phosphide (Al12P12) nanocages using Density Functional Theory (DFT) at the B3L...

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Bibliographic Details

Published in:	Alexandria Engineering Journal
Main Authors:	Yuanbo Sun, Mamnoon Rahman, Muhammad Saeed, Narjes Baazaoui, Khurshid Ayub, Memona Maqsood
Format:	Article
Language:	English
Published:	Elsevier 2025-04-01
Subjects:	Aluminum Phosphide nanocages Metal-doped nanostructures Density functional theory Hydrogen adsorption Ca-doped Al12P12 nanocage
Online Access:	http://www.sciencedirect.com/science/article/pii/S1110016825000717