Appropriately using material simulations is effective
than using a million dollars of lab equipment.
All chemical reactions have a factor that accelerates them, it is a catalyst.
Catalytic materials are absolutely necessary in all industries related to chemical reactions.
Recently, to reduce air pollution, the studies on catalysts treating the smoke emitted from plants or automobiles is ongoing actively. In addition, in the field of fuel cells which have been spotlighted as alternative batteries, the researches of catalysts improving the performance of fuel cells is ongoing.
A major part of catalyst researches using materials simulation is the study of the chemical reactivity. For examples, It can be estimated by calculating the work function using materials simulations whether the redox reaction occurs at the appropriate site.
In the case of first-principles calculations, due to limitation of sample size (few tens~few hundreds atom scale), understanding the process of adsorption is limited. But if molecular dynamics is used together, it is more effective to understand catalytic reactions because molecular dynamics can treat more atoms with fast simulation speed.
In addition, even though a catalyst has adequate reactivity, the material cannot be used as a catalyst unless the target molecule is well adsorbed with it. Accordingly, the studies on the adsorption have been proceeding.
The adsorption degree and the performance of catalyst are affected by the stability of the crystal structure. Specifically, Repeated chemical reactions lead to instability of the catalyst structure. Therefore, materials simulations can predict the structural stability from synthesis to corrosion.
Honkala, K et al. 2005. “Ammonia Synthesis from First-Principles Calculations.” Science 307(5709): 555 LP – 558.
Huang, Sheng-Feng et al. 2009. “First-Principles Calculation of the Electronic Properties of Graphene Clusters Doped with Nitrogen and Boron: Analysis of Catalytic Activity for the Oxygen Reduction Reaction.” Physical Review B 80(23): 235410.
Ma, Dongwei et al. 2015. “CO Catalytic Oxidation on Al-Doped Graphene-like ZnO Monolayer Sheets: A First-Principles Study.” Journal of Materials Chemistry C 3(38): 9964–72.
Kim, Jin-Soo et al. 2017. “Second Nearest-Neighbor Modified Embedded-Atom Method Interatomic Potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) Binary Systems.” Calphad 59: 131–41.
Feng, Muye, Xi Zhuo Jiang, and Kai H Luo. 2019. “A Reactive Molecular Dynamics Simulation Study of Methane Oxidation Assisted by Platinum/Graphene-Based Catalysts.” Proceedings of the Combustion Institute 37(4): 5473–80.
Young-Kwang Kim, Ph.d.
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