| AVS 63rd International Symposium & Exhibition | |
| Fundamental Discoveries in Heterogeneous Catalysis Focus Topic | Thursday Sessions |
| Session HC+SS-ThA |
| Session: | Advances in Theoretical Models and Simulations of Heterogeneously-catalyzed Reactions |
| Presenter: | Saswata Bhattacharya, Indian Institute of Technology Delhi, India |
| Authors: | S. Bhattacharya, Indian Institute of Technology Delhi, India L.M. Ghiringhelli, Fritz-Haber-Institut der Max-Planck-Gesellschaft N. Marom, Tulane University |
| Correspondent: | Click to Email |
This talk is driven by the vision of computational design of cluster-based nanocatalysts. The discovery of the extraordinary activity in catalysis exhibited by small metal-oxide clusters has stimulated considerable research interest. However, in heterogeneous catalysis, materials property changes under operational environment (e.g. temperature (T) and pressure (p) in an atmosphere of reactive molecules). Therefore, a solid theoretical understanding at a realistic (T, p) is essential in order to address the underlying phenomena. In this talk, I shall first introduce a robust methodological approach that integrates various levels of theories combined into one multi-scale simulation to address this problem[1]. I shall show one application of this methodology in addressing (T, p) dependence of the composition, structure, and stability of metal oxide clusters in a reactive atmosphere at thermodynamic equilibrium using a model system that is relevant for many practical applications: free metal (Mg) clusters in an oxygen atmosphere[2].
More recently, I have extended this development in designing clusters with desired properties. The novelty of this implementation is that it goes beyond the interpretation of experimental observations and addresses the challenging “inverse problem” of computationally designing clusters with target properties. The methodology is applied and thoroughly benchmarked on (TiO2)n clusters [n=2, 3,...., 10, 15, 20][3]. All the results are duly validated using the highest level of theories currently achievable within Density Functional Theory (DFT).
References:
[1] S. Bhattacharya, S. Levchenko, L. Ghiringhelli, M. Scheffler, New J. Phys. 16, 123016 (2014).
[2] S. Bhattacharya, S. Levchenko, L. Ghiringhelli, M. Scheffler, Phys. Rev. Lett. 111, 135501 (2013).
[3] S. Bhattacharya, B. Sonin, C. Jumonville, L. Ghiringhelli, N. Marom, Phys. Rev. B 91, 241115 (R), (2015).