High Throughput Screening of Metal Encapsulated Hybrid Perovskites for Catalysis
Title: High Throughput Screening of Metal Encapsulated Hybrid Perovskites for Catalysis
SNIC Project: SNIC 2019/3-578
Project Type: SNIC Medium Compute
Principal Investigator: Sudip Chakraborty <sudiphys@gmail.com>
Affiliation: Uppsala universitet
Duration: 2020-01-01 – 2021-01-01
Classification: 10403
Homepage: https://katalog.uu.se/profile/?id=N13-366


This project is a continuation of our earlier project on computational screening hybrid perovskites, where we would like to envisage the production of the prolific energy carrier H2 in an efficient way through the Photocatalytic Water Splitting on the surface of Metal Encapsulated Lead-free Hybrid Perovskite material. The proposal is strongly motivated by recent theoretical and experimental exploration of catalytic activity in metal protected hybrid perovskites, as well as chemisorption studies. Characterizing the pathways for dissociation chemisorption of water on field’s metal encapsulated Pb free hybrid perovskites is thus very timely, relevant, and promising. The outcome of the work would certainly be useful for further development of fundamental knowledge in surface chemistry and nanocatalysis. Additionally, analysis chemical ordering of metal encapsulation with hybrid perovskites will provide new insight into catalytic reactions in the nano size regime. Moreover, prediction of new metal encapsulated Pb-free hybrid perovskites materials with optimum catalytic activity will be important for various technological applications in nanocatalysis and future energy resources. This work will aim to provide a deeper understanding of the fundamental aspects of structural, chemical and catalytic properties of metal encapsulated hybrid perovskites, which will make a long term impact on both academic and industrial research perspectives. The catalytic properties of metal encapsulated hybrid perovskites depend strongly on its composition and atomic configuration. Finding the compositions and geometric arrangements that maximize the catalytic efficiency of a material in a given reaction is a long-standing problem in chemistry and materials science. The higher flexibility to tune the properties of nanomaterial, due to the possibility to vary their shapes, sizes, composition, confinement effects, oxidation states, makes them of the most promising fields of research. The search for the most suitable geometry of a catalyst requires a search method capable of efficiently explore, within a huge configurational space, those structures that have the appropriate catalytic features. Several methods have been developed to this task as: Monte Carlo techniques, Basin-Hopping methods, Metadynamics, Genetic Algorithm. The most innovative feature of this proposal is to combine the cutting edge computational techniques described earlier to investigate and predict the catalytic behavior of metal protected hybrid perovskites. The novelty of this proposed work is to enlighten and resolve the technical challenges in analyzing the pathways for catalytic reactions through the analysis of chemical ordering, thermal stability and transition path sampling on the nanoscale. The relevant and interesting issues that will arise during the progress of the project would provide numerous topics for future research initiatives and collaborations within the interdisciplinary science, which will be beneficial for Swedish research. In time progress, the project will not only be confined in this region, but can spread throughout the world to the various groups interested in energy production. This will definitely help to disseminate the scientific knowledge within and outside Sweden.