Biswarup Pathak

• Professor
• Indian Institute of Technology Indore

Hydrogenation of carboxylic acids to lactones is an important reaction. However, strong adsorption of carboxylic acid on the catalyst causes poisoning of the active site and demands harsher reaction conditions and organic solvents. In this study, we demonstrate that strong metal support interaction (SMSI) and hydrogen spillover on Ru/V2O3 can count...

Pursuing practical, straightforward, and sustainable methods for forming carbon‐phosphorus bonds is crucial in academia and industry. In this study, we showed that bis(diiminate)‐based magnesium complexes [L(Mg‐nBu)2] (nBu = n‐butyl) could effectively catalyze the hydrophosphanylation of alkynes, resulting in monophosphanylated vinyledene‐ and 1,2‐...

Ligand‐protected copper nanoclusters (Cu NCs) with atomic precision have emerged rapidly due to their fascinating structural architectures and versatile catalytic properties, making them ideal for investigating structure–activity relationships. Despite their potential, challenges such as stability issues and limited structural diversity have restri...

Fine control over the Ir precursor to the Nickel‐based layered double hydroxides (LDHs) is significant for decorating both single atoms (SA) and nanoclusters (NC), thus modulating catalytic kinetics and improving overall performance. In this study, NiMn‐LDH is synthesized and co‐decorated it with Iridium, introducing a new pathway for developing ef...

Selective conversion of sulfides to sulfoxides is an important class of chemical transformation having tremendous importance in medicinal chemistry. However, the primary process associated with the photoexcitation during the direct photochemical conversion of sulfides to sulfoxides is poorly understood and misrepresented in the literature. Herein,...

Macrocycles are unique as they encapsulate and transfer guest molecules or ions and facilitate catalytic processes. Although metalated macrocycles are pivotal in electrocatalytic processes, using metal‐free analogs has been rare. Following the strategy of Kanbara et al., we synthesized an azacalixarene macrocycle‐N, N’, N’’‐tris(p‐aminophenyl)azaca...

Effective first‐row transition metal‐based electrocatalysts are crucial for large‐scale hydrogen energy generation and anion exchange membrane (AEM) devices in water splitting. The present work describes that SmNi0.02Fe‐LDH nanosheets on nickel foam are used as a bifunctional electrocatalyst for water splitting and AEM water electrolyzer study. Tun...

Macrocycles are unique as they encapsulate and transfer guest molecules or ions and facilitate catalytic processes. Although metalated macrocycles are pivotal in electrocatalytic processes, using metal‐free analogs has been rare. Following the strategy of Kanbara et al., we synthesized an azacalixarene macrocycle— N, N’, N’’‐tris(p‐aminophenyl)azac...

The pursuit of practical, straightforward, and sustainable methods for forming carbon-phosphorus bonds is crucial in both academia and industry. Traditional synthetic methods often rely on hazardous, halogenated precursors through salt-metathesis routes. In this study, we have synthesized and characterized magnesium complexes [L(Mg-nBu)2] (L = bis(...

The standard 4-letter genetic code (A, T, G, C) is the blueprint of life on earth. However, beyond this foundational framework lies a realm of artificial genetics, which has now expanded the genetic code up to 12-letter (A, T, G, C, B, S, P, Z, X, K, J, V). Strikingly, at a time when detection methods for genomics and transcriptomics have progresse...

Catalytic conversion of CO2 into value‐added chemicals is necessary to mitigate the increasing global warming and energy‐related issues. The selective production of C2 or C2+ products by photoreduction of CO2 is a challenging task due to the sluggish kinetics of C─C coupling. Herein, the potential of a silver nanoparticle (Ag NP) incorporated metal...

The electrochemical CO2 reduction reaction (CO2RR) paved the way to carbon neutrality while producing value-added chemicals and fuels. While Cu-based catalysts show potential, they suffer from inadequate faradaic efficiency. In this study, we explore Cu(100) surface-based dual atom alloy (DAA) catalysts for the CO2RR to produce C1 and C2 products....

The development of low-cost, stable, and highly efficient electrocatalysts for the bifunctional oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is crucial for advancing future renewable technologies. In this...

Solid-state nanogap-based DNA sequencing with quantum tunneling approach has emerged as a promising avenue due to its potential to deliver swift and precise sequencing outcomes. Nevertheless, despite significant progress, experimentally...

In this study, we have proposed a conformal active learning (CAL) method to screen the ligands protected atomically precise Cu-nanoclusters for CO2 reduction reaction. Here, we have investigated the roles...

The development of electricity‐driven oxygen evolution reaction (OER) is a potent solution for energy storage applications. In recent years, there is a surge in interest in designing transition metal‐based catalysts with stable linkages, presenting an efficient alternative to noble metal‐based electrocatalysts. Transition metal complexes linked by...

Detection of stereoisomers of carbohydrates with molecular resolution, a challenging goal analysts desire to achieve, is key to the full development of glycosciences. Despite the promise that analytical techniques made, including widely used nuclear magnetic resonance and mass spectrometry, high throughput de novo carbohydrate sequencing remains an...

Copper nanoclusters exhibit unique structural features and their molecular assembly results in diverse photoluminescence properties. In this study, we present ligand-dependent multicolor luminescence observed in a Cu14 cluster, primarily protected by ortho-carborane-9,12-dithiol (o-CBDT), featuring an octahedral Cu6 inner kernel enveloped by eight...

The commercial viability of emerging lithium–sulfur batteries (LSBs) remains greatly hindered by short lifespans caused by electrically insulating sulfur, lithium polysulfides (Li2Sn; 1 ≤ n ≤ 8) shuttling, and sluggish sulfur reduction reactions (SRRs). This work proposes the utilization of a hybrid composed of sulfiphilic MoS2 and mayenite electri...

Amidst burgeoning interest, atomically precise copper nanoclusters (Cu NCs) have emerged as a remarkable class of nanomaterials distinguished by their unparalleled reactivity. Nonetheless, the synthesis of hydride-free Cu NCs and their role as stable catalysts remain infrequently explored. Here, we introduce a facile synthetic approach to fabricate...

The pursuit of ultra-rapid, cost-effective, and accurate DNA sequencing is a highly sought after aspect of personalized medicine development. With recent advancements, mainstream machine learning (ML) algorithms hold immense promise for high throughput DNA sequencing at the single nucleotide level. While ML has revolutionized multiple domains of na...

Discovering high thermal conductivity materials is essential for various practical applications, particularly in electronic cooling. The significance of two-dimensional (2D) materials lies in their unique properties that emerge due to their reduced dimensionality, making them highly promising for a wide range of applications. Hexagonal boron nitrid...

2D hybrid perovskites have been in focus as better alternatives to their 3D counterparts to solve long-term stability issues. In this regard, investigation of their stability and possible degradation mechanism in the presence of moisture is of utmost necessity. A detailed analysis with the help of ab initio molecular dynamics simulations has been c...

Hydrogenation of carboxylic acids to lactones and alcohols is an important reaction. However, strong adsorption of carboxylic acid on the catalyst surface leads to poisoning of the active site, demands harsher reaction condition and use of organic solvents. In this study, we demonstrate that the strong metal support interaction (SMSI) and hydrogen...

Transformation chemistry of atomically precise metal nanoclusters has emerged as a novel strategy for fundamental research on the structure–property correlations of nanomaterials. However, a thorough understanding of the transformation mechanism is indeed necessary to understand the structural growth patterns and corresponding property evolutions i...

DNA sequencing is transforming the field of medical diagnostics and personalized medicine development by providing a pool of genetic information. Recent advancements have propelled solid‐state material‐based sequencing into the forefront as a promising next‐generation sequencing (NGS) technology, offering amplification‐free, cost‐effective, and hig...

The CO2 reduction reaction is a promising way to reduce the CO2 level in the environment and most importantly to produce C1-based chemicals (HCOOH and CH3OH) that can be used as liquid fuels and industrial chemicals. In this regard, homogeneous Mn-PNP based catalysts are found to be suitable for the reaction and show promising potential for enhanci...

Non-aqueous Li-air batteries have garnered significant interest in recent years. The key challenge lies in the development of efficient catalysts to overcome the sluggish kinetics associated with the oxygen reduction...

The development of metal‐free bifunctional electrocatalysts for hydrogen and oxygen evolution reactions (HER and OER) is significant but rarely demonstrated. Porous organic polymers (POPs) with well‐defined electroactive functionalities show superior performance in hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Precise contr...

Atomically precise copper nanoclusters (NCs), an emerging class of nanomaterials, have garnered significant attention owing to their versatile core-shell architecture and their potential applications in catalytic reactions. In this study,...

Dissolution of polysulfide intermediates into electrolytes has been a major bottleneck in the development of the Al–S battery. MXenes can be promising anchoring materials, even though finding the most suitable candidates from a vast search space in a short span of time is challenging. Herein, a combined density functional theory and machine learnin...

The bimetallic nanocluster catalyst (Au 4 Cu 2 /MoS 2 ) exhibits remarkable efficiency and durability with enhanced charge transfer, highlighting the structure–property relationship crucial for atomic-level understanding of electrocatalysis.

Screening transition metal combinations in dual metal site catalysts (DMSCs) for Li–air battery applications using supervised machine learning.

The nature of chemical bonding in crystalline solids significantly influences heat conduction, impacting lattice thermal conductivity and, consequently, thermoelectric (TE) performance. In this study, we report the development of the...

Establishment of a scaling relation among the reaction intermediates is highly important but very much challenging on complex surfaces, such as surfaces of high entropy alloys (HEAs). Herein, we designed an interpretable machine learning (ML) approach to establish a scaling relation among CO2 reduction reaction (CO2RR) intermediates adsorbed at the...

Molecular level understanding of the property evolution in binary nanoalloy catalysts is crucial for designing novel electrocatalyst for ammonia synthesis. In this regard, designing core-shell catalyst structures have been a...

Solid-state nanopore combined with the quantum transport method has garnered substantial attention and intrigue for DNA sequencing due to its potential for rapid and accurate sequencing results, which could have...

Achieving high throughput protein sequencing at single molecule resolution remains a daunting challenge. Herein, relying on a solid‐state 2D phosphorene nanoslit device, an extraordinary biosensor to rapidly identify the key signatures of all twenty amino acids using an interpretable machine learning (ML) model is reported. The XGBoost regression a...

Artificial intelligence (AI) has revolutionized the landscape of genomics, offering unprecedented opportunities for rapid and cost-effective single-molecule identification. Herein, with a goal of achieving ultra-rapid and high throughput DNA sequencing at the single nucleotide level, we propose AI-empowered MoS2 nanochannels as a proof-of-concept....

Tuning the solid electrolyte interphase (SEI) formation in dual‐ion batteries is important for improving their long‐term stability. In this context, salt additives have gained importance which can sacrificially undergo reduction thereby protecting the working salt. Herein, we have considered dual salt electrolyte models of LiNO3 additive with LiPF6...

To achieve seamless heat dissipation, it is essential to use materials with high thermal conductivity to improve thermal management. In this study, we have utilized ab initio and machine learning techniques to systematically explore the lattice thermal conductivity of BN and other group 13 nitride based bulk and bilayer materials. By employing data...

Electrochemical CO 2 reduction is a promising approach to increase the chemical feedstock of energetically valuable products specially ethylene and ethanol. In this regard, Cu catalysts are promising, but suffer from...

The photocatalytic carbon dioxide reduction (CO2R) coupled with hydrogen evolution reaction (HER) constitutes a promising step for a sustainable generation of syngas (CO + H2), an essential feedstock for the preparation of several commodity chemicals. Herein, visible light/sunlight-promoted catalytic reduction of CO2 and protons to syngas using rat...

Surface-protecting ligands can regulate the structure of a cluster's core either through electronic or steric effects. However, the influence of the steric effect along with the electronic effect over controlling the structure during ligand exchange reactions remains elusive. To understand this, we have carried out ligand exchange on [Au23(CHT)16]-...

Solid electrolyte interphase (SEI) formation upon reaction between electrode and electrolyte is an important phenomenon in metal anode-based batteries. Various components such as the nature of the electrode surface, solvent, additive, and salt contribute toward the SEI formation. In this work, we carried out ab initio molecular dynamics (AIMD) simu...

Diruthenium complexes [{(η6-arene)RuCl}2(μ-κ2:κ2-benztetraimd)]2+ containing the bridging bis-imidazole methane-based ligand {1,4-bis(bis(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl)benzene} (benztetraimd) are synthesized for catalytic formic acid dehydrogenation in water at 90 °C. Catalyst [{(η6-p-cymene)RuCl}2(μ-κ2:κ2-benztetraimd)]2+ [1-Cl2] exhibi...

We present the fabrication and use of a film of a carborane-thiol-protected tetranuclear copper cluster with characteristic orange luminescence using ambient electrospray deposition (ESD). Charged microdroplets of the clusters produced by an electrospray tip deposit the clusters at an air-water interface to form a film. Different microscopic and sp...

2D layered hybrid perovskites have attracted huge attention due to their interesting optoelectronic properties and chemical flexibility. Depending upon their electronic structures and properties, these materials can be utilised in various optoelectronic devices like photovoltaics, LEDs and so on. In this context, study of the excited energy levels...

Owing to the quantized size and associated discrete energy levels, atomically precise silver nanoclusters (Ag NCs) hold great potential for designing functional luminescent materials. However, the thermally activated non-radiative transition of Ag(I)-based NCs has faded the opportunities. To acquire the structurally rigid architecture of cluster no...

Electrochemical reduction is considered to be a fascinating strategy to alleviate CO2 accumulation by converting it into value-added products. In this work, we used silver nanoparticle (Ag NP)-incorporated defective, thiol-functionalized UiO-66 metal–organic frameworks (MOFs) as a catalyst for the electrocatalytic conversion of CO2 to CO. We used a...

The Haber‐Bosch process using Fe‐based catalysts is still the predominant technique for ammonia production despite tough reaction conditions and high energy consumption. In the present work, we have investigated iron adatom on the (110) surface of pure iron catalyst towards the electrocatalytic N2 reduction reaction (NRR) activity using density fun...

Butanol is a highly desirable fuel and fuel additive due to its closely related physical properties to gasoline. The Guerbet upgrade of ethanol to n-butanol is one of the most important processes in a bio-refinery. Herein, density functional theory (DFT) calculations are employed to examine the upgrading of ethanol to n-butanol over the periodic Cu...

Two-dimensional nanostructures with atomically precise building blocks have potential applications in catalysis and sensing. However, structural instability and surface reactivity limit their practical use. In this work, we demonstrate the formation of vertically aligned nanoplates of the [Co6S8(DPPE)6Cl6] cluster (Co6 in short), protected by 1,2-b...

Solid-state nanopore-based single-molecule DNA sequencing with quantum tunneling technology poses formidable challenges to achieve long-read sequencing and high-throughput analysis. Here, we propose a method for developing an artificially intelligent (AI) nanopore that does not require extraction of the signature transmission function for each nucl...

Machine learning (ML) with its indigenous predicting ability has been influential in the current scientific world and has enabled a paradigm shift in the field of CO2 reduction reaction (CO2RR). In this perspective, current research progress of ML approaches in heterogeneous electrocatalytic CO2RR has been demonstrated. The important findings relat...

Electrochemical window (ECW) potential is a key parameter for estimating voltage and understanding electrolyte stability. Determining ECW is challenging both experimentally and computationally. Experimental ECW values vary with measuring conditions...

Based on intramolecular band alignment between the organic and inorganic units, 2D hybrid perovskites can be of four types (I a , I b , II a , and II b ). Specific optoelectronic devices (photovoltaics, light emitting...

The tremendous upsurge in the research of next-generation sequencing (NGS) methods has broadly been driven by the rise of the wonder material graphene and continues to dominate the futuristic approaches for fast and accurate DNA sequencing. The success of graphene has also triggered the search for many new potential NGS methods capable of ultrafast...

Existing obstacles in next-generation DNA sequencing techniques, for instance, high noise, high translocation speed, and configurational fluctuations, call for approaches capable of reaching the goal and accelerating the process of personalized medicine development. The labeling nucleotide approach has the potential to overcome these barriers and b...