scholarly journals Applications of density functional theory to heavy metal binding to magnetic-cored dendrimer

2019 ◽  
Vol 615 ◽  
pp. 012067
Author(s):  
H-R Kim ◽  
D W Boukhvalov ◽  
J-W Park
Keyword(s):  
Density Functional Theory ◽  
Heavy Metal ◽  
Metal Binding ◽  
Density Functional ◽  
Functional Theory ◽  
Heavy Metal Binding

scholarly journals Applications of Density Functional Theory on Heavy Metal Sensor and Hydrogen Evolution Reaction (HER)

2021 ◽  
Author(s):  
Venkatesan Srinivasadesikan ◽  
Chitra Varadaraju ◽  
Raghunath Putikam ◽  
Shyi-Long Lee
Keyword(s):  
Density Functional Theory ◽  
Heavy Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Great Effort ◽  
Functional Theory ◽  
Metal Sensors ◽  
Conversion Materials ◽  
Important Approach

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 and made great achievements in the field of heavy metal chemosensor and photocatalysis. Particularly, DFT helps to design the chemosensor for the effective sensor applications. The universe is moving towards the exhaustion of fossil fuels in a decade and so on, DFT plays a vital role to find the green energetic alternative to fossil fuel which is the Hydrogen energy. This book chapter will focus on the application of DFT deliberately on the heavy metal sensors and hydrogen evolution reaction.

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