Muthuramalingam Prakash

SRM Institute of Science and Technology

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M. Hochlaf

Université Gustave Eiffel

Kandhan Palanisamy

Southern Methodist University

K. Rudharachari Maiyelvaganan

SRM Institute of Science and Technology

Shanmugasundaram Kamalakannan

Inha University

Palash Sanphui

SRM Institute of Science and Technology

V. Subramanian

Indian Institute of Technology Madras

N. Parthasarathi

SRM Institute of Science and Technology

Vasanthi Palanisamy

Meiji Pharmaceutical University

Anoopa Thomas

SRM Institute of Science and Technology

КS

К.С. Satyanarayanan

SRM Institute of Science and Technology

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SRM Institute of Science and Technology

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SRM University

King Saud University

Centre National de la Recherche Scientifique

Karlsruhe Institute of Technology

Deutsches Elektronen-Synchrotron DESY

University of Hull

Heidelberg University

Council of Scientific and Industrial Research

Central Leather Research Institute

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Boron-Induced Cationic Vacancy on Copper Cobalt Oxide toward Formate Selectivity: New Insights into Methanol Oxidation Reaction

ACS Applied Energy Materials (2022)

Naveen Kumar T. R Shanmugasundaram Kamalakannan Muthuramalingam Prakash B. Viswanathan Bernaurdshaw Neppolian

In noble metal-based fuel cells, adsorbed carbon monoxide plays a vital role in hindering their efficiency. To alleviate this problem, constructing non-noble metals, particularly selective toward formate formation, will be an ideal solution. Further, to improve the electrochemical properties, we deliberately introduced point defects, namely, cationic vacancies. Herein, we have chosen boron as a dopant that introduces the cationic vacancy in copper cobalt oxide (B/CuCo2O4) and improves the methanol absorption capability. Our synthesized B/CuCo2O4 electrocatalyst showed 91 mA cm–2 (∼4-fold) higher current density than the pristine electrocatalyst. Most importantly, unlike noble metals, our synthesized electrocatalyst was selective toward formate formation and obtained a faradic efficiency of 43% as demonstrated by NMR, and the reaction pathway was predicted by density calculation theory.

Cationic polymerization

Cobalt oxide

10.1021/acsaem.1c03643

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Properties of interfaces between metal–organic frameworks and ionic liquids

Elsevier eBooks (2023)

Anoopa Thomas Muthuramalingam Prakash

Zeolitic imidazolate framework

Interface (matter)

10.1016/b978-0-323-85669-0.00121-5

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Microhydration of small protonated polyaromatic hydrocarbons: a first principles study

Physical Chemistry Chemical Physics (2024)

Muthuramalingam Prakash K. Rudharachari Maiyelvaganan N. Giri Lakshman C. Gopalakrishnan M. Hochlaf

Using first principles methodology, we investigate the microsolvation of protonated benzene (BzH + ), protonated coronene (CorH + ) and protonated dodecabenzocoronene (DbcH + ).

10.1039/d3cp06000d

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Structure, Spectroscopy, and Bonding within the Zn^q+–Imidazole_n (q = 0, 1, 2; n = 1–4) Clusters and Implications for Zeolitic Imidazolate Frameworks and Zn–Enzymes

The Journal of Physical Chemistry A (2015)

Karim Boussouf Toufik Khairat Muthuramalingam Prakash N. Komiha Gilberte Chambaud

Using density functional theory (DFT) with dispersion correction and ab initio post Hartree–Fock methods, we treat the bonding, the structure, the stability, and the spectroscopy of the complexes between Znq+ and imidazole (Im), Znq+Imn (where q = 0, 1 and 2; n = 1–4). These entities are subunits of zeolitic imidazolate frameworks (ZIFs) and Zn–enzymes, which possess relevant roles in industrial and biological domains, respectively. We also investigate the Imn (n = 2–4) clusters for comparison. For each species, we determine several new structures that were not found previously. Our calculations show a competition between atomic metal solvation, by either σ-type interactions or π-stacking type interaction, and proton transfer through hydrogen bonding (H-bonding) in charged species. This results in several geometrical environments around the metal. These are connected with structural properties and the functional role of Zn cation within ZIFs and Zn–enzymes. Moreover, we show that the Zn2+Imn subunits do not absorb in the visible domain, which may be related to the photostability of ZIFs. Our findings are important for the development of new applications of ZIFs and metalloenzymes.

Imidazole

Zeolitic imidazolate framework

10.1021/acs.jpca.5b09500

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Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between σ H-bond and π stacking interaction

Physical Chemistry Chemical Physics (2014)

Muthuramalingam Prakash Kévin Mathivon David M. Benoit Gilberte Chambaud M. Hochlaf

Interplay between σ H-bond and π stacking interaction is monitored by the substrate.

Imidazole

London dispersion force

Non-covalent interactions

Gold cluster

10.1039/c4cp01292e

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Citations (43)

EXPERIMENTAL STUDY ON PARTIAL REPLACEMENT OF CEMENT WITH EGG SHELL POWDER AND SILICA FUME

RASAYAN Journal of Chemistry (2017)

N. Parthasarathi Muthuramalingam Prakash К.С. Satyanarayanan

During the world, concrete is presence broadly used for the structure of greatest of the buildings, bridges etc. Presently, the complete construction industry is in exploration of an appropriate and operative the unused product that would greatly minimalize the use of cement and eventually decrease the creation cost.Such a substitute material are egg shell powder and silica fume.Greatest of egg shell waste is willing in landfills short of any pre-treatment since it is conventionally unusable and eventually makes thoughtful eco glitches.Therefore, proper alternate is required to manage the wastes in eco-friendly way.The goal of this investigation work is to use the egg shell powder, silica fume as a limited additional of cement.Egg shell powder is replaced by 5%, 10% and 15% in addition with the silica fume by 2.5%, 5%, and 7.5% of weight of cement.An experimental research demonstrates the strength features such as split tensile strength, compressive strength, and flexural strength test of egg shell based concrete were investigated.It is found the strength of the concrete rises with the adding of egg shell powder and silica fume and finally the comparison is made for the egg shell and silica fume added strength of concrete.

Silica fume

10.7324/rjc.2017.1021689

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Ab Initio and DFT Studies on CO₂ Interacting with Zn^q+–Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ‐ or π‐Type Models

ChemPhysChem (2016)

Reda Boulmène Karim Boussouf Muthuramalingam Prakash N. Komiha Muneerah Mogren Al‐Mogren

Abstract Using first‐principles methodologies, the equilibrium structures and the relative stability of CO 2 @[Zn q + Im] (where q =0, 1, 2; Im=imidazole) complexes are studied to understand the nature of the interactions between the CO 2 and Zn q + –imidazole entities. These complexes are considered as prototype models mimicking the interactions of CO 2 with these subunits of zeolitic imidazolate frameworks or Zn enzymes. These computations are performed using both ab initio calculations and density functional theory. Dispersion effects accounting for long‐range interactions are considered. Solvent (water) effects were also considered using a polarizable continuum model approach. Natural bond orbital, charge, frontier orbital and vibrational analyses clearly reveal the occurrence of charge transfer through covalent and noncovalent interactions. Moreover, it is found that CO 2 can adsorb through more favorable π‐type stacking as well as σ‐type hydrogen‐bonding interactions. The inter‐monomer interaction potentials show a significant anisotropy that might induce CO 2 orientation and site‐selectivity effects in porous materials and in active sites of Zn enzymes. Hence, this study provides valuable information about how CO 2 adsorption takes place at the microscopic level within zeolitic imidazolate frameworks and biomolecules. These findings might help in understanding the role of such complexes in chemistry, biology and material science for further development of new materials and industrial applications.

Zeolitic imidazolate framework

Partial charge

Natural bond orbital

Non-covalent interactions

10.1002/cphc.201501185

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Citations (25)

H₂, N₂, and CH₄ Gas Adsorption in Zeolitic Imidazolate Framework-95 and -100: Ab Initio Based Grand Canonical Monte Carlo Simulations

The Journal of Physical Chemistry C (2013)

Muthuramalingam Prakash Navid Sakhavand Rouzbeh Shahsavari

A multiscale approach based on ab initio and grand canonical Monte Carlo (GCMC) simulations is used to report the H2, N2, and CH4 uptake behaviors of two zeolitic imidazolate frameworks (ZIFs), ZIF-95 and -100, with exceptionally large and complex colossal cages. The force fields describing the weak interactions between the gas molecules and ZIFs in GCMC simulations are based on ab initio MP2 level of theory aimed at accurately describing the London dispersions. We report the total and excess gas uptakes up to 100 bar at 77 and 300 K. Our results unravel the interplay between the uptake amount, pore volume, guest molecule size, temperature, chlorine functional group, and isosteric heat of adsorption in ZIFs. We found that while the uptake capacity of ZIF-100 outperforms ZIF-95 for small molecules (H2), ZIF-95 offers a superior adsorption capacity for large molecules (CH4). Moderately sized molecules (N2) exhibit a more complex uptake behavior depending on the temperature. Furthermore, we show that the induced dipole interactions, such as those caused by −Cl functional groups, play a vital role on gas adsorption behaviors. This work provides the first report on the N2 and CH4 uptake of ZIF-95 and -100 using ab initio based GCMC simulations.

Zeolitic imidazolate framework

10.1021/jp408075y

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Citations (56)

Role of Functional Groups in ILs Decorated Au(111) Surface for CO2 Capture and Activation: A First Principle Approach

SPAST Abstracts (2021)

Kamalakannan Shanmugasundaram Muthuramalingam Prakash Maiyelvaganan K. Rudharachari

A heterogeneous catalytic environment (electrode/electrolyte) plays a major role to decide the catalytic activation and conversion of the CO2 molecule at the interface.[1,2] In this work, we have performed first-principle calculations to study the adsorption mechanism of CO2 at the electrode-electrolyte interface. To examine this, we have selected functionalized ionic liquid (IL) decorated Au(111) surface. For this, we have chosen functionalized 1-ethyl-3-methylimidazolium cation (i.e. [EMIm-Z]+[X]-; Where, Z = NH2 and CF3) with two different anions (i.e. [X]- = [DCA]- and [SCN]-). To study the effect of functional groups in the alkyl chain, we have selected both electron-donating (i.e., –NH2) and electron-withdrawing (i.e. –CF3) groups with two different anions. Our results reveal that the electron donating groups ILs@Au(111) surface effectively activates and converts CO2 to radical anion. But the electron-withdrawing (i.e. –CF3) substituent lowers the binding strength of CO2 and it slightly affects the electronic structure of the CO2 molecule. Besides, the adsorption and activation mechanism of CO2 at the interface is directly influenced by the involvement of the -NH2 functional groups in the ([EMIm]+) cation. It is identified that the different types of intermolecular interactions between the CO2 and interface. Such as, (i) O=C=O····H(-NH2) (ii) O=C=O····H (-CH3)) (iii) O=C=O····F(-CF3). In addition, we have computed vibrational level changes in the CO2 molecule during the interaction at the interface. The shift in vibrational frequency confirms that activation of CO2 occurred due to the introduction of functional group in ILs. Our work provides a clear picture of the role of a functional group on the solid-liquid interface for the activation of CO2. Hence, our study provides a guideline to the design and development of the functional materials for the selective carbon capture, activation, and conversion of CO2 into other value-added products.[3]

Polar effect

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Theoretical Insights on Reduction of CO ₂ Using Functionalized Ionic Liquid at Gold Surface

Shanmugasundaram Kamalakannan Muthuramalingam Prakash M. Hochlaf

Designing new functional materials for selective capture and conversion of carbon dioxide ( CO 2 ) is a very active field because of environmental and industrial applications. The effectiveness of CO 2 catalytic activation and conversion is mainly determined by a type of heterogeneous catalysts (i.e. electrode/electrolyte or solid–liquid interface). In this chapter, we use density functional theory ( DFT ) simulations to treat CO 2 adsorption and activation processes at a gold surface decorated with different ionic liquids ( ILs ), which is considered here as a solid–liquid interface model. Thus, functionalized ILs (i.e. 1-ethyl-3-methylimidaoilum [EMIm-Z] + [X] − ; Z = NH 2 or CF 3 and X = dicyanamide (DCA) or thiocyanate (SCN), are decorated over the Au(111) surface. The effect of substitution in the cation on converting CO 2 at such an interface was predicted. Indeed, calculations show that IL anion electron-donating groups attached to a gold surface can efficiently activate CO 2 and change it into a radical anion. However, the electron-accepting substituents (e.g. CF 3 ) tend to lower the CO 2 binding strength and slightly affect this molecule's electronic structure. Besides, the CO 2 activation and adsorption at the heterogeneous surface are mainly affected by the amino functional group at the cationic part of the IL. It is identified that there are various kinds of non-covalent interactions between the gas molecule and interface, which enhance the interfacial charge density and favor the reduction of this greenhouse gas. Hence, our study provides a guideline for designing and developing heterogeneous catalytic materials for selective CO 2 capture, activation, and conversion into value-added products.

Surface Modification

10.1002/9783527846719.ch9

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