School of Engineering and Sciences
Department of Physics
Project title: Design Principle of Single Atom Catalyst for Nitrogen Fixation over HER: Energy Parameter, Electronic Descriptor and Database
Project leader: Prof. Ranjit Thapa
Grant amount: 30.91 Lakhs
Sanctioning authority: CRG-SERB, CRG/2021/000620 dated 28 February, 2022
Duration: March 2022-March 2025
Ammonia (NH3) is a crucial fertilizer source and energy carrier. However, the current industrial production process, known as the Haber-Bosch process, has limitations such as high energy consumption, carbon emissions, and low ammonia yield. Researchers are exploring alternative methods, including the electrocatalytic reduction of N2 using single-atom catalysts (SACs), which offer high activity, stability, and atomic utilization. The goal is to find a catalyst that allows N2 adsorption under mild conditions, minimizes hydrogen evolution reaction (HER), and reduces NRR overpotentials. This project aims to identify the best catalyst for nitrogen reduction reaction (NRR) over HER using a simple energy equation derived from density functional theory. The results will be added to an existing energy materials database, accessible to registered users at http://117.198.102.180:3000/. This database will facilitate further development of prospective catalysts for NRR in laboratories and industries.
Project title: Catalysts for CO2 Reduction to C2 Product: Descriptor to Database – Phase II
Project leader: Prof. Ranjit Thapa, Co-PI: Dr Soumyajyoti Biswas
Grant amount: 22.96 Lakhs
Sanctioning authority: DST/NSM/R&D_HPC_Applications/Extension Grant/2023/26
Duration: April 2023-March 2024
The electronic and energy descriptor will help to understand the origin of the catalytic property of metal NPs and unveil the role of support to design the appropriate catalyst. The solution is crucial through the Quantum Mechanics/Machine Learning approach. The descriptor is a fundamental parameter and the database is a platform to use machine learning.
We will work on a different class of nanocatalyst to identify the selectivity of C2 product. The FCC/FCT facet in a single nanoparticle can help to improve the efficiency of C2 products during CO2 reduction
Project title: General descriptor of catalysts to find the activity towards OER using Quantum Mechanics/Machine Learning approach
Project leader: Prof. Ranjit Thapa
Grant amount: 20.46 Lakhs
Sanctioning authority: CRG-SERB, CRG/2022/005423 Dated: 25-01-2023
Duration: March 2023-March 2026
The oxygen evolution reaction (OER) is vital for energy conversion and storage technologies. Expensive metal-based catalysts like RuO2 and IrO2 have been the best options for OER so far. However, the search for alternative, cost-effective catalysts is a challenging task. Carbon and/or molecular-based materials hold promise in terms of efficiency, stability, and cost. Traditional trial-and-error synthesis methods can be replaced by computational approaches to understand the electronic structure and its correlation with activity. Theoretical insights can help identify optimal electronic and structural descriptors for designing efficient catalysts for OER. The process involves understanding the electronic structure, correlating it with energy parameters, defining descriptors, and developing predictive models for estimating overpotential and adsorption free energy. Machine learning algorithms can be employed to train models using density functional theory (DFT) data, enabling predictions for a large number of sites and structures. By extending this approach, a general descriptor can be developed for both host and molecular catalysts. This project aims to generate data using a predictive model equation and further advance the approach by finding a descriptor and ML-assisted predictive model for molecular catalysts in OER.
Project title: Engineering and surface functionalization of Janus two-dimensional (2D) materials for efficient sensors and flexible energy devices
Principal Investigators: Dr Jatis Kumar Dash, Department of Physics, SRM University - AP, Andhra Pradesh
Principal Collaborator: Dr. S. R. Barman, UGC-DAE Consortium for Scientific Research, Indore centre
Grant Number: CRS/2022-23/1092
Total Outlay: Rs. 1.95 Lakhs
As per theoretical predictions, symmetry breaking induces an electric field which leads to many exotic properties, such as enhanced Rashba spin-orbit coupling and the creation of highly correlated electronic states. It is reported that many 2D Janus crystals can easily obtain out-of-plane piezoelectric responses due to their asymmetric structure. In addition, theoretical prediction reports that the 2D Janus single layers can have increased carrier mobility. The improved piezoelectric properties and carrier mobility of the 2D Janus materials could be highly utilized in next-generation flexible, smart energy devices. Despite several theoretical predictions, experimental realizations of large-area stable 2D Janus crystal are still little explored. Also, the reported high-vacuum methods (like PLD, ALD) are highly challenging and costly. Therefore, there is a need for a simple and inexpensive methodology for large-scale production of 2D Janus layers which can lead to its real commercial use. In this project tenure, we will develop various non-conventional low-cost growth techniques Engineering and surface functionalization of Janus two-dimensional (2D) materials for efficient sensors and flexible energy devices (combining DC sputtering, CVD, chemical exfoliations, and layer transfer) to fabricate and functionalize Janus 2D hetero layers and investigate their mechanical stabilities and piezoelectric properties. Finally, a prototype of a flexible piezoelectric nanogenerator and sensing device will be integrated and tested.
Project title: Investigation of ion induced defect density and alloying dopants for catalyst development for CO2 reduction
Principal Investigators: Dr Mallikarjuna Rao Motapothula, Department of Physics, SRM University – AP, Andhra Pradesh
Principal Collaborator: Dr. Gopal M. Bhalerao, UGC-DAE Consortium for Scientific Research, IGCAR Kalpakkam, Tamilnadu – 603 102
Grant Number: CRS/2022-23/1195
Total Outlay: Rs. 1.85 Lakhs
Our aim is to investigate the effect of ion implantation-induced defects on Cu and Cu-alloyed catalysts for ethylene production. Copper is the sole metal catalyst capable of converting CO2 into ethylene and other hydrocarbons, but the nature and configuration of its defective sites are unknown due to the lack of information on reaction intermediates. Using keV ion beams, we plan to systematically create defects in Cu, CuO, Cu-Ti, and Cu-Al surfaces, varying ion type, energy, and dose. The presence of defects may alter the onset over-potential for different products, which we will measure in real-time using mass spectrometry. We will also perform ion irradiation on Cu(001) single crystal catalysts to quantitatively correlate defects with Faraday efficiency. Using RBS-Channeling spectrometry, we will quantify depth-dependent defects on these irradiated single crystals, providing insight into scaling parameters for defect types and densities. Ultimately, this research will help in the design of new catalysts and surface preparation techniques for EC-CO2R, contributing to the goal of converting CO2 into valuable chemicals using solar energy and reducing the negative effects of non-fossil fuel commodities on global warming.
Project title: Role of disorder on the nonlinear transport/optical properties of topological quantum materials using Quantum Kinetic Approach
Project Leader: Dr. Pankaj Bhalla
Sanctioning authority: SERB, Department of Science and Technology, Govt. of India
Duration:3 years (2023 - 2026)
Grant Amount: 26.18 Lakhs
The aim of this project is to understand the non equilibrium dynamics of topological quantum materials. We are developing the quantum kinetic approach and investigating the nonlinear transport and optical properties of quantum materials. We are addressing the impact of imperfections, phonons and interactions among electrons on transport and optical phenomena. Such findings will help to depict the role of topology in physics since many materials have topological terms. In addition, it will be beneficial to find the topological quantum material with large current that can be useful for practical applications.
Project title: Deciphering protein - DNA interaction using molecular modeling approach
Project Leader: Dr Debabrata Pramanik
Sanctioning authority: </strongSERB (Science and Engineering Research Board)
Duration:36 months
Grant Amount: 24.75 Lakhs
Over the decades there have been tremendous developments in various branches of science and technology. In spite of huge progress, there exist many life threatening diseases for which we do not have appropriate remedies. The Epstein Barr Virus (EBV) is a deadly virus which attacks almost 99% of the population and causes cancer. At the initial stage, the virus stays in the latent state and leads to lytic state causing the patient to die. What triggers this latent to lytic transition is not yet fully clear. Employing a computational approach, integrating all - atom molecular dynamics with enhanced sampling, we will explore mechanistic insights on the interaction between protein - DNA systems which will eventually lead to the development of potential cancer therapeutics.
Project title: Spatially varying polarization profiles for secure optical information processing
Project Leader: Dr Ravi Kumar
Sanctioning authority: SERB (Science and Engineering Research Board)
Duration:36 months
Grant Amount: 29.97 Lakhs
In the todays world, the data/information exchange and its transmission is carried out through various channels. This increasing demand of data transmission has prompted the challenges like storage and security. The sensitive data such as bank details, military documents, medical data, personal picture etc. are always at the risk of breach. In this regard, optical cryptosystems offer a great deal due to their proven advantages over digital counterparts. The inherent one-dimensional processing in digital methods limits their time efficiency, however, optical techniques can process the information in parallel channels. In optical crytposystems, various physical parameters such propagation distance, wavelength, phase, and polarization etc. can also be used as security keys to enhance the security. In this project, the utilization of spatially varying random polarization profiles generated by the scattering of full Poincare beams will be demonstrated to provide the security for classical free space optical communication link. This will enhance the security as the information will be encoded in unique random mask produced by the multiple measurements (Stokes polarimetry) and also very difficult to replicate the same. Furthermore, the detailed cryptoanalysis will also be performed to check the strength of the proposed methods.
Project title: Catalysts for CO2 Reduction to C2 Product: Descriptor to Database
Project leader: Prof. Ranjit Thapa, Co-PI: Dr Soumyajyoti Biswas
Grant amount: 48.03 Lakh
Sanctioning authority: National Supercomputing Mission
Duration: 24 months (April 2021-March23)
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Project title: A Halide Perovskite Based Photoanode for Oxygen Evolution Reaction Using a Molecular Diode in a Hybrid Nanometer Scale Protection Layer
Indian Principal Investigators: Dr Satyajt Gupta (PI), Department of Chemistry, IIT Bhilai
Dr Sabyasachi Mukhopadhyay (Co-PI), Department of Physics, SRM-AP
Foreign Principal Investigator: Dr Eran Edri, Chemical Engineering, Ben Gurion University of Negev, Israel
Total outlay: Rs. 24.2 Lakhs (Indian part)
MOU signed between both Indian Principal Investigators to utilize the fund under the project, the research facilities of IIT Bhilai and SRM University AP and research scholar's visits to complete the objective of the project.
Project Summary:
Development of ‘high voltage’ bromide based Hybrid Lead Halide Perovskite (LHP) solar cells.
Development of ultra-thin oxide based over LHPs through molecular layer deposition, to hermitically seal the perovskite layer and create an assembly.
To examine charge transportation mechanism and stability of oxide based assemblies.
Utilization of developed LHP/ultra-thin oxide based assemblies for Oxygen Evolution Reaction and CO2 reduction for solar fuel generation.
Project title: Transparent, conducting, self-cleaning rGO (reduced Graphene Oxide) surface: large area and single step growth using Pulsed Laser Deposition.
Project Number: SRG/2021/001465
Project Duration: Dec 2021 to Dec 2023
Project Budget: 24.9 Lakhs
Project Funding Agency: DST-SERB (Start Research Grant)
Principal Investigator: Dr. Siddhartha Ghosh
Scientific Goal:
In this project we expect development of novel multi-functional self-cleaning surface which is super hydrophobic, transparent, and conducting with WCA >150°, Transparency > 95% in visible region (at 550 nm) and electrical conductivity σ ≈ 1kΩ/sq at room temperature.
Project title: SRM - AMARA RAJA CENTER FOR ENERGY STORAGE DEVICES
Group project: Dr. Laxminarayana Patro
Project Details:
Industrial-scale Manufacturing Feasibility of Advanced Lithium-ion Battery Cathode Materials for Fast Charging and Longevity.
Development of High Performance Nickel and Cobalt Free Low-Cost Cathode Materials for both Li-ion and Na-ion Batteries.
Development of Solid Electrolytes for All Solid-state Li-ion Batteries and its Beyond.
Project title:Structure and phase transition in a room temperature polar magnetic oxide
Submitted by: Ms K. N. Malleswari (PhD Student) and Dr Pranab Mandal, SRM University AP
In collaboration with:Dr. Alicia Manjon Sanz, Intrument Scientist, SNS, Argonne National Laboratory, USA.
Award value:
1 Day beamtime of powder neutron diffraction for structural phase transition studies.
Project title:Na0.5Bi0.5TiO3-based ferroelectric oxides as oxide ion conductor for solid-oxide fuel cells
Submitted by:Mr P Tulasi Rao (PhD Student) and Dr Pranab Mandal, SRM University AP
In collaboration with:Dr. Alicia Manjon Sanz, Intrument Scientist, SNS, Argonne National Laboratory, USA.
Award value:
Beam time for powder neutron diffraction studies on NBT based ferroelectrics