Computational chemistry and density functional theory applicable in investigating new materials for energy storage, specifically rechargeable batteries

Amir Niaei’s recent research has been on 2D materials for anode of rechargeable batteries, which are considered to be one of the main sources of clean energy. He mainly applies density functional theory (DFT, as a part of quantum mechanics) to study the adsorption mechanism of different alkali metals on two dimensional carbonaceous materials such as graphene basal plane. He has investigated sodium adsorption on graphdiyne and its utility as an anode material for rechargeable batteries. Furthermore, he studied the adsorption and intercalation of sodium and calcium on hydrogenated defective graphene, that is a graphene basal plane with a mono-vacancy and a hydrogen in it. Further studies include the adsorption of lithium, sodium and calcium on the graphene based nanoribbons with functional group on the edge, such hydroxyl, carbonyl, carboxyl, etc. 

Amir has a Bachelor and Master of Chemical Engineering (2004 and 2006). In his Masters research he proposed a new three-parameter cubic equation of state for non-associating and associating fluids with the highest possible precision for VLE data prediction; 1.57% and 1.62% average deviation for liquid density prediction of non-associating and some associating fluids, respectively. Amir has almost 7 years industry work experience in different fields of operation, design, research and development. He participated in design and operation of gas conditioning / compression facilities and GTL pilot plant working with iron catalysis. Amir has been an Associate Member of Institute of Chemical Engineers (AMIChemE) since 2012.

Key Publications

  1. Farrokh-Niaei, A. H.; Moddarress, H.; Mohsen-Nia, M., A three-parameter cubic equation of state for prediction of thermodynamic properties of fluids. The Journal of Chemical Thermodynamics 2008, 40 (1), 84-95.
  2. Farokh Niaei, A. H.; Hussain, T.; Hankel, M.; Searles, D. J., Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries. Journal of Power Sources 2017, 343, 354-363.
  3. Farokh Niaei A.H.; Hussain T.; Hankel M.; Searles D.J.; Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: A density functional theory study. Carbon 2018; 136: 73-84