In order to tackle the rising levels of the CO2 and to address the inefficiency of Aqueous Amine solutions for CO2 capture at an industrial level, design of porous materials for gas capture is a promising avenue. By utilizing fukui function, a Conceptual-DFT's local reactivity descriptor, I am identifying active sites in variety of COF materials and then selectively and systematically adsorbing CO2 onto these active sites. Mechanistic studies of CO2 adsorption and the change in the dual descriptor of C. Morell is being utilized to train an ML model for predictive analysis and high throughput screening. So far I have:

1. Manually screened over 2200 COF materials and chosen over 200 materials with optimal properties for CO2 adsorption.

2. Conducted CO2 adsorption studies on all of the materials and calculated their condensed fukui functions. (Over 2200 DFT calculations)

3. Currently having our collaborator train an ML model to generalise our studies.

With this research, I am to contribute towards the advancement in the material design for efficient capture of CO2 from flue gas and contribute towards carbon negative energy consumption.

Imagine a technology that could speed up the process of petroleum formation which takes millions of years under the earth's crust. Yes, you are right, it is the hydrothermal cracking of biomass. The Himalayan region of Kashmir (my native place) is filled with unexplored biomass (3 million metric tonnes) which could be utilized as a potential feed stock for hydrothermal cracking.

I took up the locally produced rice husks and:

1.  Conducted hydrothermal liquefaction using K2CO3 as a catalyst to produce bio-crude oil.

2. Optimized reaction conditions for better yield: different pressure, temperature, and atmospheres (N2, O2, Air). 

3. Analyzed the FTIR, NMR and GC/MS results of the crude oil produced. 

The best yield we got was 31% at 280 °C in an oxygenated environment (O2). Through this project, my aim was to look into the potential of 1st to 4th generation bio-masses in addressing the growing energy demands of the world. I was able to contribute meaningfully to the field by publishing two book chapters with Springer on bio-fuel production, characterization and international fuel standards.

Carbon Capture and Utilization is a corner stone for humanity to achieve the net zero (or net negative) carbon footprint. In this regard, I worked on the computational design of 2D material catalysts for CO2-RR and NRR. My role surrounded:

1. Optimizing different 2D material geometries after doping it with atoms like oxygen, Nitrogen, Phosphorus and Sulpher.

2. Adsorb Boron atom onto the newly doped materials.

3. Conduct N2/CO2 adsorption and reduction studies on different mono-layers.

4. Conduct Hydrogen adsorption/reduction studies on the same active sites to study competition between HER and CO2-RR/NRR.

5. Conduct thermodynamic calculations to study the reaction pathways.

The motivation for this project was to study the potential of Electrocatalysis in addressing the energy intensive nature of Haber-Bosch process and CO2 reduction for circular carbon economy. I was able to contribute meaningfully to the field by co-authoring a research article in Royal Society of Chemistry's journal: Sustainable Energy and Fuels.

Conducted HF and DFT calculations for structural optimization and energy calculation on different systems with varying functionals and basis-sets. My group and I were mostly involved in the studies of:

1. The effect of confinement on different molecules inside fullerene cages: (CO2@C32, H2@C28 etc) (Primay data)

2. The effect of confinement on different amino-acids inside C60 : such as Glycine, Alanine, Serine. (Secondary data)

3. Different nano-conjugates of C60 with drugs like docetaxel, carboplatin and Plaxetaxel to study targeted drug delivery in to tumor affected cells. (Secondary data)

4. Prepare a dissertation and defend the studies and results against an external invigilator. 

This was my undergraduate thesis and just like the smell of a new car, I was mostly excited about learning the ways of computational chemistry. The training was pivotal in learning the research methodology, manuscript writing and computational chemistry tools.