Masoumeh Molaei

[ 1 ] - Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution

Hydrogen is considered as a unique choice for future world’s resources. The important parameter in the process of hydrogen production is the value of reduction potential for the used catalyst, in direct contact with consumed energy in process. The application of computational methods to design and modify molecular catalysts is highly regarded. This study sought to explore Density Functional...