Catalysis-Hub.Org is a web sharing platform for browsing the SUNCAT CatApp database and contains over 100,000 first-principles calculations related to heterogeneous catalysis reactions on surface systems. Its goal is to allow comprehensive and user-friendly access to raw quantum chemical simulations guided by heterogeneous catalysis concepts and commonly used graphical representations, such as scaling relations and activity maps. All reaction energies are derived from periodic plane-wave density functional theory calculations. An increasing number of calculations contain the corresponding optimized geometry as well as further calculational details such as exchange-correlation (XC) functional, basis set quality, and k-point sampling.
Ultimately, the goal is to provide fully self-contained data for predicting experimental observations from electronic structure calculations and using software packages such as Quantum Espresso, GPAW, VASP, and FHI-aims. Input and output with other codes is supported through the Atomic Simulation Environment (ASE).
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis
Jens S. Hummelshøj, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Jens K. Nørskov
- Quantum ESPRESSOQuantum ESPRESSO is a company that has made a software suite for ab initio-quantum chemistry methods of electronic-structure calculation and materials modeling
- Materials scienceInterdisciplinary field which deals with the discovery and design of new materials; primarily concerned with the physical and chemical properties of solids
- GraphQLData query language developed by Meta (former Facebook)