Density Functional Theory - Recent Advances, New Perspectives and Applications 2022
DOI: 10.5772/intechopen.99825
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Applications of Density Functional Theory on Heavy Metal Sensor and Hydrogen Evolution Reaction (HER)

Abstract: A great effort has been devoted to develop the numerical methods to solve Schrödinger equation for atoms and molecules which help to reveal the physico-chemical process and properties of various known/unknown materials. Designing the efficient probe to sense the heavy metals is a crucial process in chemistry. And, during this energy crisis, to find the effective conversion materials for water splitting is an important approach. The density functional theory (DFT) is a powerful tool to identify such materials a… Show more

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