Combining High Accuracy Electronic Structure Methods to Study Surface Reactions
PI: Maria Chan, Argonne National Laboratory
The goals of this project are to push the accuracy and scalability frontiers on the quantum mechanical calculation of realistic materials, and advance renewable energy technologies by studying surface reactions on transition metal oxides. Molecular reactions on these surfaces are pertinent for high-capacity energy storage, as well as photocatalytic carbon dioxide reduction,which has the potential to turn sunlight directly into fuel.
This image depicts the electronic structure surrounding a carbon monoxide molecule being adsorbed on a cuprous oxide (110) surface. Cuprous oxide is a promising photocatalyst for carbon dioxide reduction for solar fuel generation. This INCITE project aims to model this and other transition metal oxide surface reactions with unprecedented accuracy, by combining a new and efficient valence bond quantum chemistry method with highly scalable Quantum Monte Carlo.
The results of this research will help evaluate approaches used to perform first-principles calculations and inform the choice of future techniques. The knowledge gained from these advanced approaches will deepen understanding of surface reactions on key materials that could lead to more efficient energy storage and energy conversion, and reduce dependency on fossil fuels for transportation and other energy needs.
Image Credit: Anouar Benali, Maria K. Chan, Graham Fletcher, Liang Lee, Argonne National Laboratory.
Scientific Discipline: Materials Science: Condensed Matter and Materials
This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory.
Combining High Accuracy Electronic Structure Methods to Study Surface Reactions
PI: Maria Chan, Argonne National Laboratory
The goals of this project are to push the accuracy and scalability frontiers on the quantum mechanical calculation of realistic materials, and advance renewable energy technologies by studying surface reactions on transition metal oxides. Molecular reactions on these surfaces are pertinent for high-capacity energy storage, as well as photocatalytic carbon dioxide reduction,which has the potential to turn sunlight directly into fuel.
This image depicts the electronic structure surrounding a carbon monoxide molecule being adsorbed on a cuprous oxide (110) surface. Cuprous oxide is a promising photocatalyst for carbon dioxide reduction for solar fuel generation. This INCITE project aims to model this and other transition metal oxide surface reactions with unprecedented accuracy, by combining a new and efficient valence bond quantum chemistry method with highly scalable Quantum Monte Carlo.
The results of this research will help evaluate approaches used to perform first-principles calculations and inform the choice of future techniques. The knowledge gained from these advanced approaches will deepen understanding of surface reactions on key materials that could lead to more efficient energy storage and energy conversion, and reduce dependency on fossil fuels for transportation and other energy needs.
Image Credit: Anouar Benali, Maria K. Chan, Graham Fletcher, Liang Lee, Argonne National Laboratory.
Scientific Discipline: Materials Science: Condensed Matter and Materials
This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory.