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 de ....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.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE220100163
Funder
Australian Research Council
Funding Amount
$411,000.00
Summary
Harnessing dynamic materials to produce better heterogeneous catalysts. This project aims to investigate an emerging class of catalysts featuring dynamic reaction sites using innovative computational chemistry methods. The capability of traditional materials has reached a performance status quo for many catalytic reactions. Dynamic materials may unlock a new dimension in catalyst design; however, their influence on reactivity is unclear, and the combination of materials and dynamics represents a ....Harnessing dynamic materials to produce better heterogeneous catalysts. This project aims to investigate an emerging class of catalysts featuring dynamic reaction sites using innovative computational chemistry methods. The capability of traditional materials has reached a performance status quo for many catalytic reactions. Dynamic materials may unlock a new dimension in catalyst design; however, their influence on reactivity is unclear, and the combination of materials and dynamics represents an immense parameter space. This project expects to provide a comprehensive framework for understanding dynamic catalytic processes. Expected outcomes of this project include the identification of specific materials and dynamics that achieve extraordinary efficiency for the benefit of sustainable chemical production.Read moreRead less
Efficient and convergent first-principles chemical dynamics. This project develops a new method for studying chemical systems using first principles quantum mechanics. The new method can solve a much larger range of chemical problems than its predecessors, allowing detailed and accurate descriptions of reactions and dynamics driven by thermal energy or activated by light.