Mir Waqas Alam

Design Strategies for Complex Hydrides AMg 3 H 9 (A = Tc, Ru, Rh) for Hydrogen Storage: A DFT Investigation

In this study, their structural, electronic, mechanical, and hydrogen storage properties were systematically examined using density functional theory (DFT). The hydrides were structurally optimized with a lattice parameter of 4.569 Å, 4.596 Å and 4.627 Å for TcMg 3 H 9 , RuMg 3 H...