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A Conceptual DFT Approach Toward Analyzing Hydrogen Storage Potential
Journal
Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory: Volume 1
Date Issued
2022-01-01
Author(s)
Chakraborty, Arindam
Mondal, Sukanta
Parida, Rakesh
Giri, Santanab
Chattaraj, Pratim K.
Abstract
The importance of various conceptual density functional theory-based global and local reactivity descriptors and nucleus-independent chemical shift in analyzing the hydrogen adsorption potential of a wide variety of systems is reviewed. The charges on the different atomic sites in a molecule also play a crucial role in this regard.
Volume
1
Subjects