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 split�ting 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.