“Highly Efficient Catalysts of Ruthenium Clusters on Fe3O4/MWCNTs for Hydrogen Evolution Reaction” is the latest paper published by Prof Ranjit Thapa, Professor of Physics at SRM university-AP and his PhD scholar, Mr Samadhan Kapse, in ‘New Journal of Chemistry’ having an Impact Factor of 3.591.

In this work, the chemical co-precipitation technique is adopted to produce Fe3O4 nanoparticles under an inert atmosphere and was utilized for HER studies. The Ru nanoparticles were profitably deposited over Fe3O4/MWCNTs GC electrode using electrochemical deposition technique. The superior HER activity was achieved on Ru/Fe3O4/MWCNTs in 0.1 M H2SO4 aqueous media. We have demonstrated that the synthesized electrocatalyst offers a low overpotential of 101 mV to achieve a current density of 10 mA cm-2 towards the hydrogen evolution reaction. It displays long-term durability, exceptional cyclic stability even after 1000 cycles. DFT calculations imply that the availability of both octahedral and tetrahedral sites in Ru/Fe3O4/MWCNTs with low overpotential is more efficient towards HER. It is emphasized that a low percentage of ruthenium in the prepared catalyst can be substituted as a promising HER catalyst for sustainable energy technologies.

Abstract of the paper

Producing molecular hydrogen (H2) using water provides a sustainable approach for developing clean energy technologies. Herein, we report highly active ruthenium clusters (Ru) supported on iron oxide (Ru/Fe3O4) and Fe3O4/multi-walled carbon nanotubes (Ru/Fe3O4/MWCNTs) by simple electrochemical deposition in a neutral aqueous medium. The supported catalyst exhibits good hydrogen evolution reaction activity (HER) in an acidic environment. Cyclic voltammograms (CV) in potassium ferrocyanide (K4[Fe(CN)6]) confirm MWCNTs enhance the electron transfer process by decreasing the redox formal potential. The overpotential of Ru/Fe3O4/MWCNTs and Ru/Fe3O4 electrocatalysts versus reversible hydrogen electrode (RHE) was found to be 101 mV and 306 mV to reach a current density of 10 mA cm-2 . As prepared, the catalyst displays good stability and retain its HER activity even after 1000 cycles. Further, the stability of Ru/Fe3O4/MWCNTs was studied using chronopotentiometric (CP) technique for 12 hrs and found negligible loss in the catalytic activity towards HER. To explore the role of Ru and underneath MWCNTs to improve the catalytic performance of Fe3O4, density functional theory (DFT) calculations were carried out. DFT calculations indicate the octahedral site of Ru/Fe3O4 favours HER with low overpotential. However, Ru/Fe3O4/MWCNTs is more efficient towards HER could be due to the availability of both octahedral and tetrahedral catalytic sites.

Social implications of the research

Renewable energy generation is of greater importance in the present circumstances. This is caused by the depletion of non-renewable energy sources like fossil fuels and other hydrocarbon deposits and the release of greenhouse gases into the atmosphere. Hydrogen has gained considerable interest as an energy storage and energy carrier because of its high energy density (146kJ/g). Furthermore, its lightweight, profusion nature and the release of water during its combustion eliminate environmental pollution and thus contribute to defeating the global energy crisis. Also, hydrogen is an important and ideal energy source to develop fuel cells. A number of methods have been explored to generate molecular hydrogen. Among them, water electrolysis is a promising technology for generating high-purity hydrogen from water. An excellent electrocatalyst is obligatory to liberate hydrogen gas effectively from water. A higher HER activity is known to be obtained from platinum (Pt) and Pt-based catalysts. Given its high cost and low surplus, it limits expansion to the industrial scale. Over the few past decades, lots of efforts have been made by many research teams to find out alternative catalysts to substitute Pt electrodes.

The paper is published in collaboration with Shwetha Kolathur Ramachandra, Doddahalli Hanumantharayudu Nagaraju, and Shivanna Marappa; School of Applied Sciences, REVA University, Bangalore-560064, Karnataka, India. According to the research group, the density functional theory can boost the searching process of highly promising electrocatalysts for hydrogen evolution reactions in renewable energy generation.

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Once you are a part of SRM University-AP, we ensure that your future is secured! With the guidance of Dr Sujith Kalluri, Assistant Professor, Electronics and Communication Engineering, Mr Chanakya wends his way to Purdue University, USA, a world-renowned research university, for doing his PhD. He secured admission with a full tuition fee waiver and teaching assistantship. Chanakya Karra spent his two years DST-SERB JRF position at SRM AP and has made remarkable contributions to SRM-Amararaja Centre for Energy Storage Devices.

DST-SERB JRF position helped Chanakya resume his research career, which had a pause for over a year. “It fills me with immense joy to see the SRM-Amararaja Centre for Energy Storage Devices shape up with every possible equipment to conduct research on batteries. Kudos to the management and the efforts of the faculty associated with the centre,” says Mr Chanakya. He further mentioned that the research work conducted at SRM-Amara Raja Centre enabled him to write over three papers that catapulted his chances of admission.

“I would urge the students to make the best use of the opportunities available at SRM-AP and discuss their plans with the faculty. I am sure new avenues will open with the mentoring of world-class faculty at SRM”, says Mr Chanakya to the junior batches of students aspiring for a research career.

Mr Chanakya expressed his gratitude to the faculty members associated with Amararaja Centre for Energy Storage Devices- Dr Pardha Saradhi Maram, Associate Professor, Chemistry, Dr Surfarazhussain S Halkarni, Assistant Professor, Mechanical Engineering, Dr Laxmi Narayana Patro, Assistant Professor, Physics, and others.

Patent application No: 202241005220

Publication date: 11/02/2022

Title: Two-Dimensional Transition Metal Oxide Layers and a method for their Synthesis

Inventors: Dr. Jatis Kumar Dash, Shaik Md. Abzal, Kurapati Kalyan, Sai Lakshmi Janga
Department of Physics, SRM-University-AP, Andhra Pradesh

The Department of Physics is glad to announce that Dr Jatis Kumar Dash and his PhD Scholars Shaik Md. Abzal, Kurapati Kalyan and Sai Lakshmi Janga have got their patent “TWO-DIMENSIONAL TRANSITION METAL OXIDE LAYERS AND A METHOD FOR THEIR SYNTHESIS” published on February 11, 2022.

About the Patent

Extensive use of portable electronic products and the rapidly growing commercial markets in smart electric appliances have created a seemingly high demand for flexible, wearable high-performance photoelectric devices and energy storage technology. In the search for new materials to meet these criteria, one promising solution may be the two-dimensional (2D) material heterostructures, assembled by stacking different conventional 2D materials (for example, graphene, transition metal oxides, carbides, and chalcogenides) in hetero-layered architectures.

These 2D materials stackings are ultrathin layered crystals that show unusual physicochemical properties at few-atom thickness. These 2D heterostructures offer several key advantages for the next-generation devices such as (i) atomically thin 2D nanosheets provide a larger surface area due to complete exposure of the surface atoms, (ii) the edge sites in 2D nanosheets are chemically more reactive than their basal planes and the open gaps enable the intercalation of electrolyte ions and (iii) the high mechanical strength and flexibility at atomic dimensions allow them to be used in the next-generation wearable electronics.

But the growth and stacking of 2D materials is always a challenge. Also, the existing growth tools are complex and expensive. Here, at SRM University-AP, we have fabricated the large-area ultra-thin 2D transition metal oxide (TMO) layers using an easy and cost-effective method. In addition, these 2D TMO layers are further integrated to different other 2D materials for their use in nano-electronic devices. Our work shows the great potential of ultra-thin TMOs in 2D-material-based flexible electronics.

Social Implication

2D materials are the prime candidates for making flexible, wearable, foldable and transparent self-powered smart electronic devices. The next-generation smart electronic devices will be made of 2D materials heterostructures which will need less operating power, less consumption of materials and will have ultimate scalability.

The team is also in the process of optimization and aims to make prototype flexible 2D supercapacitors, photodetectors, ultrathin transistors, and various sensors.

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SRM Univeristy-AP is proud to announce that Prof. Ranjit Thapa, Department of Physics, has obtained a prestigious SERB-DST grant of Rs. 32 lakhs for a period of three years for his project, “Design Principle of Single Atom Catalyst for Nitrogen Fixation over HER: Energy Parameter, Electronic Descriptor and Database”.

Ammonia (NH3) is the prime source of fertilizers and an important carrier of energy too. Ammonia can be stored in its chemical form for a long and it is easy to transport. So now researchers are looking forward to using ammonia in place of hydrogen as an energy source. But the production of ammonia with existing techniques needs more energy compared to the energy it stored in its chemical bond. So, an alternative process that is environmentally friendly and cost-effective is needed to be in place.

In 2019 the global production capacity of ammonia is 235 million metric tons and will increase to 290 million metric tons by 2030. The importance of ammonia is due to its application in broad and diverse fields, such as fertilizers, textiles, pharmaceuticals, and is a carbon-free energy carrier. The Haber-Bosch process is used for the synthesis of ammonia (NH3) from N2 and H2 using Fe based catalyst. But the process emits carbon dioxide (CO2) (1.5 tons of CO2/tons of NH3 production) requires high pressure and temperature and consumes around 2% of the global supply of energy. Electrocatalytic N2 fixation (N2 + 6H+ + 6e− → 2NH3) showed great potential due to the possible use of atmospheric nitrogen and hydrogen derived from water through electrolysis and in mild conditions. However, the slow kinetics of N2 adsorption, splitting of the strong N≡N bond are the challenges for the electrocatalytic NRR process. In the electrocatalytic NRR process, the fast reaction kinetics of hydrogen evolution reaction is the greatest obstacle. To solve these challenges, the search for various types of catalysts is on the roll.

To date, trial and error methods have been used to synthesize the catalysts for the electrocatalytic NRR process. Thanks to the rapid development of density functional theory-based computational methods, the intermediate steps during NRR can be identified at the atomic level, the underlying principles can be understood, and a large space of catalysts can be checked for efficient NRR within a limited time. Without understanding the correct electronic structure of SAC and its correlation with the overpotential of NRR and defining the correct energy parameter to define “NRR over HER” and “N2 binding over H binding free energy”, we can never design the best catalyst cost-effectively. We will address these problems through this project’s objectives.

The project will help to design the best single-atom catalyst for the reduction of nitrogen (from the air) through the electrocatalytic process and convert it into ammonia. The designed catalyst can be synthesis by the industry and can be used for NRR.

This project will help a step forward towards more ammonia production for the uses in the agriculture sector, energy sector, and related sector.

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A research paper titled “First Principle Identification of 2D-MoS2 based Composite Electrodes for Efficient Supercapacitor Application” is published by Samadhan Kapse, PhD student, as First Author and Bennet Benny, BSc Physics Student, (Same Contributed First Author) in the Journal of energy storage, Elsevier having an Impact Factor of 6.583. The paper publication has been guided and supervised by Dr Pranab Mandal (Co-Author) and Prof Ranjit Thapa (Corresponding Author) from the Department of Physics, SRM University-AP.

1T Molybdenum disulfide (1T-MoS2) has been widely studied experimentally as an electrode for supercapacitors due to its excellent electrical and electrochemical properties. Whereas the capacitance value in MoS2 is limited due to the lower density of electrons near the Fermi level, and unable to fulfil the demand of industry i.e. quantum capacitance preferably higher than 300 μF/cm2. Here, we investigated the performance of 2H, 1T, and 1T’ phases of MoS2 in its pristine form and heterostructures with carbon-based structures as an electrode in the supercapacitors using density functional theory. Specifically, we reported that the underneath carbon nanotube (CNT) is responsible for the structural phase transition from 1T to 1T’ phase of MoS2 monolayer in 1T’-MoS2/CNT heterostructure. This is the main reason for a large density of states near the Fermi level of 1T’-MoS2/CNT that exhibits high quantum capacitance (CQ) of 500 μF/cm2 at a potential of 0.6 V. Also, we observed that the nitrogen doping and defects in the underneath carbon surface amplify the CQ of heterostructure for a wider range of electrode potential. Therefore, the 1T’-MoS2 /N doped CNT can be explored as an electrode for next-generation supercapacitors.

Today’s increasing demand for energy storage technologies is highly dependent on batteries, fuel cells, supercapacitors, etc. The supercapacitors are greatly efficient due to advantages such as high power density, wide operating temperature range, large charge-discharge cycles. The recent focus of researchers is to find promising electrode materials for supercapacitor application. Among all reported works, the MoS2 nanosheet is found to be a prime candidate for supercapacitors with a high power density as well as energy density. Therefore, it is important to understand the origin of capacitance in MoS2 and their composites to design promising electrodes for supercapacitors. Also, the identification of ideal MoS2 based composites for efficient supercapacitor application is a grand challenge using only experimental approaches.

Using density functional theory, we can identify the promising electrode materials for supercapacitor application based on various graphene, 2D metal chalcogenides and their heterostructures. The quantum capacitance (CQ) is the cost-effective method to estimate the performance of any low density of states materials such as graphene, MoS2, etc towards supercapacitors.