Discovery Projects - Grant ID: DP160100059

Funded Activity Summary

Accurate gas-surface chemistry from first principles. Many aspects of gas-surface chemistry remain unexplained, despite around 90% of industrial chemical production relying on heterogeneous catalysis. A major problem is that common simulation methods used to study gas-surface chemistry do not adequately incorporate the effect of the motion of the atoms in the solid catalyst surface, preventing accurate study of surface temperature and vibrational energy transfer effects. This project aims to develop methods to incorporate surface atom motion in realistic atomistic simulations of gas-surface interactions. The unexplained physics and chemistry of industrially-important catalysis will be investigated. A better understanding of the physics and chemistry of molecules reacting on catalytic surfaces has the potential to allow for improved industrial production, new functional coatings on materials and, for example, enhanced engineering of corrosion resistance.

Funded Activity Details

Start Date: 24-05-2016

End Date: 23-05-2019

Funding Scheme: Discovery Projects

Funding Amount: $313,700.00

Funder: Australian Research Council

Research Topics

ANZSRC Field of Research (FoR)

Reaction Kinetics and Dynamics | Physical Chemistry of Materials | Catalysis and Mechanisms of Reactions | Theoretical and Computational Chemistry

ANZSRC Socio-Economic Objective (SEO)

Hydrogen Production from Fossil Fuels | Expanding Knowledge in the Chemical Sciences |

Other Keywords

Catalysis and Mechanisms of Reactions | Expanding Knowledge in the Chemical Sciences | Hydrogen Production from Fossil Fuels | Physical Chemistry of Materials | Reaction Kinetics and Dynamics | Theoretical and Computational Chemistry

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