Projects

1) Project title: Catalysts for CO2 Reduction to C2 Product: Descriptor to Database

Project leader: Prof. Ranjit Thapa

Grant amount: 28.03 Lakh

Sanctioning authority: National Supercomputing Mission

Duration: 24 months

Converting CO2 , a greenhouse gas into fuels and chemicals not only contributes to lowering of CO2 emissions, but also provides energy security in the scenario of depletion of fossil resources and the sharp fluctuations of oil prices. Unfortunately, the activation of CO2 to hydrocarbons or alcohols is a challenging task and finding the best catalyst is a long-term problem. It is believed that metal nanocatalyst on support materials can solve the problem and can increase the efficiency of CO2 reduction to C2 products, ethylene (C2H4 ) and ethanol (C2H2OH). Experimental approach to find the best catalyst for CO2 reduction needs enormous funds and trials, and a long time is required to develop the exact catalyst for industry application. The mammoth task is to find the suitable composition, shape, and size of metal nanoparticle (MNP) on an appropriate surface for the catalytic reactions. For this, quantum mechanics based calculations can help in finding more accurate descriptors to predict the best catalyst. The need of the proposal is to find a general electronic descriptor which can define the metal nanoparticle (MNP) activity for any composition, shape, size, and support considering CO2 reduction to get C2 species. This can be achieved by computational modeling using density functional theory (DFT) through finding and estimating the electronic descriptor and revealing active sites through structure-activity relations. But the high computational cost of DFT methods limits the range of catalyst spaces that can be examined. Recent progress in machine learning for materials with DFT modeling drives towards rational design of catalysts. The electronic descriptor, storage of MNP/support information in the database (https://energymaterials.org) followed by prediction using machine learning (using predictive model equation) will help to narrow down the search for the best catalyst for CO2 reduction to C2 species.

2) Project title: Imprints of Physics Beyond the Standard Model at the LHC and Future Colliders

Project leader:Dr. Amit Chakraborty

Sanctioning authority: Department of Science and Technology, Govt. of India.

Duration: 5 years (August 2019 - July 2024)

Grant amount 35 Lakh

The primary goal of this project is to perform dedicated theoretical studies for possible signatures of physics beyond the Standard Model at the ongoing and proposed high luminosity runs of the CERN Large Hadron Collider (LHC) experiment. The project also aims to study the sensitivity of various state-of-the-art Machine Learning algorithms and use these techniques to formulate strategies for discovering new physics signatures at the ongoing and future collider experiments.

3) Project title: Mechanistic of CO Oxidation on Metal Free Catalyst and Property Package

Project leader:Prof. Ranjit Thapa

Sanctioning authority: EMR-SERB (Core Research), SERB/EMR/2016/004689 dated 02/08/2017

Period: August 2017-February 2021

Grant amount 35.45 Lakhs

We intend mainly to design and develop metal free catalysts, and study the activation barrier, Sabatier activity, reaction intermediates and corresponding reaction mechanism (Eley-Rideal mechanism or Langmuir-Hinshelwood mechanism). Concomitantly, systems like metal free surfaces (Silicon Carbide), doped graphene, doped C-60, modified boron nitride surface etc. will be designed to solve above mentioned issues for complete CO conversion without poisoning the active surfaces. So here we will mainly focus on the gas solid reactions (2CO + O₂ - CO₂) considering only metal-free catalyst.

4) Project title:First principles identification of descriptor for carbon based catalyst

Project leader:Prof. Ranjit Thapa

Sanctioning authorityDAE-BRNS (YSRA), (37(2)/20/14/2018-BRNS/37144)

Period: August 2018 – August 2021

Grant amount 28.04 Lakhs

One of the major challenges in catalysis research lies in the development of suitable descriptors that relate the intrinsic property of carbon materials to their catalytic activity. Hence, developing descriptors that would aid in the fundamental understanding and experimental synthesis is essential. Ultimately we are interested in developing a “property package” which will help to screen the catalytic materials using suitable descriptor and predict their relative performance.

5) Project title - Probing Charge Transport in Molecular Junctions with Impedance Spectroscopy and Transition Voltage Spectroscopy Approach

Project leader - Dr. Sabyasachi Mukhopadhyay

Sanctioning authority - Science and Engineering Research Board (SERB), DST, Govt. of India

Period: 2018 - 2022

Grant amount – 48 Lakhs

In this project, we are investigating charge transport at molecular scale, which is important for advance fundamental understanding and to improve the performance of devices for applications ranging from energy storage, green energy, to device miniaturization. We are addressing several questions and developing new research methodology to obtain a universal structural-function relationship for molecules in terms of their electrical transport? We aim to modulate electronic transport across supramolecular ensembles and reveal the quantum transport in macromolecules. These understanding will be helpful to the development of molecular junction based diagnostics technologies, which covers electrical as well as photonic detection methodologies coupled with microfluidic sample manipulation.

6) Project title: Discovery of an efficient catalyst surfaces for recycling CO2.

Project leader: Dr. Mallikarjuna Rao Motapothula

Sanctioning authority: Department of Science and Technology (DST)-Inspire

Period: 2018-22

Grant amount: 105 Lakhs

This project aims to discover catalysts which can produce high yields of Ethylene selectively by electrochemical reduction of CO2 using a renewable energy resources, which is not only making useful fuels but also reduce global warming by making carbon neutral fuel. One of the main problems is the unavailability of new catalysts except the Copper which was identified three decades ago. Another major obstacle is the distribution of the formation of several hydrocarbons, which hinders the selectivity, and requires rather high over potentials. Another missing discovery in this field is the identification of reaction pathways. Methane, ethylene and hydrogen are the major products during electrochemical CO2 reduction. The aim of this project is to unveil the fundamental reaction path way for ethylene formation during electrochemical reduction and discover the catalyst which can produce ethylene selectively at high current densities at lower over potentials.

7) Project title - Evaluation of intrinsic piezoelectric coefficients and strainengineering near the morphotropic phase boundary in Pb-free oxides

Project leader - Dr. Pranab Mandal

Sanctioning authority - Science and Engineering Research Board (SERB), DST, Govt. of India

Period: 2019 - 2023

Grant amount – 48.79 Lakhs

The project aims to develop Pb-free ceramic oxide materials by strain engineering at the morphotropic phase boundary for piezoelectric applications. Lead zirconate titanate (PbZr1-xTixO3 or PZT) exhibits excellent electromechanical properties near morphotropic phase boundary (x =0.48) and is the leading material used for nearly all piezoelectric actuators and sensors related applications. However, Pb-toxicity has raised environmental concerns, and relatively low Curie temperature (TC = 390 °C) fails to cater to higher temperature applications such as gas turbines, jet engines, power plants. The proposed work will focus on designing a tetragonal phase of A-site bismuth-rich perovskite oxide, and then form a PZT-like morphotropic phase boundary. Further, strain engineering near the morphotropic phase boundary guided by Rayleigh analysis would aim to develop new Pb-free materials with large intrinsic piezoelectric response and higher Curie temperature. The Pb-free piezoceramics developed here would aim to join the family of Pb-free materials suitable for suitable commercial applications.

8) Project title -Ion Beam Modification of Two Dimensional(2D) Layered Materials Heterostructures: Defect Engineering and Device Performances

Project leader: Dr. Jatis Kumar Dash

Sanctioning authority: UGC-DAE Consortium for Scientific Research

Period: 2019-2023

Grant amount: 25 Lakh

Here, we propose to focus on the large area growth and sequential integration of layered transition metal Oxides (TMOs), dichalcogenides (TMDs), carbides (MXene) and its systematic defect engineering at the surfaces and interfaces by ion irradiation/implantation thereby modifying their local electronic structures and monitor the device performances. The energetic ion beams could implement the surface morphology and layer-to-layer structural engineering of 2D materials. At the microcosmic level, the introduction of ion beam induced defects and intentional doping of specific ions are the basis of tailoring properties of 2D materials. By manipulating the parameters of ion beams (energies, species, fluences, incident angles, etc.), the modified 2D materials may possess novel properties, which are unprecedented in pristine ones. Promising applications based on these 2D materials with ion beam tailored features may be realized in a broad range of fields. In this proposal, Graphene, hexagonal Boron Nitride and other 2D materials heterostructures will be investigated under the treatment of various ion beams. We also aim to correlate the Ion beam modification of various vdW heterolayers with their device performances.

9) Development of Fast Fluoride Ion Conducting Solid Electrolytes for Rechargeable Solid State Fluoride Ion Batteries

Project Leader: Dr. Laxmi Narayana Patro

Sanctioning authority: Science and Engineering Research Board (SERB), DST, Govt. of India

Period: 2019-2021

Total outlay: 30 Lakhs

Project Summary:

Electrochemical energy storage systems beyond Li ion batteries have received much attention to avoid the rare and expensive Li element. The theoretical energy density of fluoride ion batteries (FIBs) are higher than the conventional Li ion batteries. The objective of the project is to develop suitable fast ion conducting materials exhibiting high fluoride ionic conductivity at ambient temperature by engineering the structure of the earlier known materials. The battery characteristics of the solid electrolytes will be tested using different metal/metal fluoride electrode pairs. The final objective of the project is fabrication of high performance rechargeable FIBs to be working at room temperature.

10) Project title: "Vector Vortex Beams and their Scattering for Communication Applications"

Project leader: Dr. Gangi Reddy Salla

Sanctioning authority: Science & Engineering Research Board (SERB) of DST, Government of India

Total outlay: 30 Lakhs.

Project Summary:

The purpose of this project is to implement an efficient and simple method for generating the vector vortex beams using polarization dependent spatial light modulator. Then, we use the vector vortex beams and their scattering for developing a free space communication link. We choose vector vortices for optical communication as they can enhance the amount of encoded data compared to conventional FSOC using polarization. For the generation of vector vortices I will mainly focus on using S-wave plate, designed for manipulating the spatial polarization. We will study propagation of vector vortices and their superposition states through the atmosphere to check their robustness and stability against atmospheric turbulence, which is essential for their use in communication. During our study, we also optically characterize the atmospheric quantities such as refractive index for a better understanding of the light interaction as the vector beams are very sensitive to the polarization manipulation. We will also develop an efficient optical setup for differentiating the vector vortices and their superposition for decrypting the information at the receiver station.

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