Heterogeneous Catalysis is an important research area for energy, environment and sustainability. Within this domain, first-principles calculations by density functional theory (DFT) provides detailed atomistic level understanding of the nature of active sites and elucidate mechanistic insights of a particular catalytic process. The active site is the heart of any heterogeneous catalyst. This study essentially goes into characterizing the catalyst for their electronic structure which are crucial for understanding and improving of their performance in a particular process reaction. Moreover, this first-principles approach guide us to design materials at their nanoscale for potential application. Apart from this, the catalyst materials are synthesized, experimentally characterized and tested for their performance. The results of the computational and experimental studies are integrated to obtain structure-activity and structure-property correlation. The ultimate goal is to develop materials with improved properties for desired process reaction by understanding these correlations. In particular, research thrust will be given to the following topics.
1. Utilization of CO2 and CH4 for production of fuels and chemicals
2. Catalyst development for syngas conversion, COx free hydrogen generation
In addition, the following research topics will be explored.
3. Design of materials from first-principles
4. Catalytic pollution control
5. Utilization of solid waste
Developing descriptors for CO 2 methanation and CO 2 reforming of CH 4 over Al 2 O 3 supported Ni and low-cost Ni based alloy catalysts by Ray K., Bhardwaj R. , Singh B. , Deo G. Physical Chemistry Chemical Physics 20 15939-15950 (2018)
Promotion of unsupported nickel catalyst using iron for CO2 methanation by Pandey D., Ray K. , Bhardwaj R. , Bojja S. , Chary K. , Deo G. International Journal of Hydrogen Energy 43 4987-5000 (2018)
A potential descriptor for the CO2 hydrogenation to CH4 over Al2O3 supported Ni and Ni-based alloy catalysts by Ray K., Deo G. Applied Catalysis B: Environmental 218 525-537 (2017)
Reforming and cracking of CH4 over Al2O3 supported Ni, Ni-Fe and Ni-Co catalysts by Ray K., Sengupta S. , Deo G. Fuel Processing Technology 156 195-203 (2017)
Effects of modifying Ni/Al2O3 catalyst with cobalt on the reforming of CH4 with CO2 and cracking of CH4 reactions by Sengupta S., Ray K. , Deo G. International Journal of Hydrogen Energy 39 11462-11472 (2014)