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Shukla, V., Jena, N. K., Naqvi, S. R., Luo, W. & Ahuja, R. (2019). Modeling High-performing Batteries with Mxenes: The case of S-functionalized two- Dimensional Nitride Mxene Electrode. Nano Energy, 58, 877-885
Open this publication in new window or tab >>Modeling High-performing Batteries with Mxenes: The case of S-functionalized two- Dimensional Nitride Mxene Electrode
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2019 (English)In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 58, p. 877-885Article in journal (Refereed) Published
Abstract [en]

Recent upsurge in the two-dimensional (2D) materials have established their larger role on energy storage applications. To this end, Mxene represent a new paradigm extending beyond the realm of oft-explored elemental 2D materials beginning with graphene. Here in, we employed first principles modelling based on density functional theory to investigate the role of S-functionalized Nitride Mxenes as anodes for Li/Na ion batteries. To be specific, V2NS2 and Ti2NS2 have been explored with a focus on computing meaningful descriptors to quantify these 2D materials to be optimally performing electrodes. The Li/Na ion adsorption energies are found to be high (> -2 eV) on both the surfaces and associated with significant charge transfer. Interestingly, this ion intercalation can reach up to multilayers which essentially affords higher specific capacity for the substrate. Particularly, these two 2D materials (V2NS2 and Ti2NS2) have been found to be more suitable for Li-ion batteries with estimated theoretical capacities of 299.52 mAh g(-1) and 308.28 mAh g(-1) respectively. We have also probed the diffusion barriers of ion migration on these two surfaces and these are found to be ultrafast in nature. All these unique features qualify these Mxenes to be potential anode materials for rechargeable batteries and likely to draw imminent attention.

National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-372108 (URN)10.1016/j.nanoen.2019.02.007 (DOI)000461433600100 ()
Funder
Swedish National Infrastructure for Computing (SNIC)Swedish Research Council
Available from: 2019-01-05 Created: 2019-01-05 Last updated: 2019-04-04Bibliographically approved
Sahoo, L., Kundu, S., Singhamahapatra, A., Jena, N. K., Nayak, G. C. & Sahoo, S. (2018). 5-Benzoyl triazole as new structural dimension in glycoconjugates. Carbohydrate Research, 469, 23-30
Open this publication in new window or tab >>5-Benzoyl triazole as new structural dimension in glycoconjugates
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2018 (English)In: Carbohydrate Research, ISSN 0008-6215, E-ISSN 1873-426X, Vol. 469, p. 23-30Article in journal (Refereed) Published
Abstract [en]

In recent years, 1,4-triazole rings are being widely used for the synthesis of carbohydrate derived biomimetics, due to their easy synthesis and wide range of functional group compatibility. These triazole rings lead to synthetic molecules with improved enzymatic stability, bioavailability, and structural diversity. In this present work, a benzoyl group has been introduced at the C-5 position of the triazole ring present in the synthetic glycoconjugates providing further structural diversity to the molecule. 5-Benzoyl 1,4-triazole ring containing glycoconjugates were synthesized using Cu(I) catalyzed [3 + 2] cycloaddition reaction of per-O-acetylated glycopyranosyl azide and phenyl acetylene followed by in situ electrophilic addition of benzoyl group to the Cu (I) coordinated triazole intermediate. The X-ray crystal structure of one of the 5-benzoyl 1,4-triazole linked glycoconjugate derived from D-xylose {1-N-(2,3,4 tri-O-acetyl-beta-D-xylopyranosyl)-4-phenyl-5-benzoyl-1,2,3-triazole} showed unique pattern of intermolecular C-H center dot center dot center dot O interactions arranging the molecules in an anti-parallel orientation. The structure and morphology of the compounds were further explored using computational calculation and scanning electron microscopic (SEM) study which firmly established the uniqueness of 5-benzoyl 1,4-triazole linked glycoconjugates compared to that of 5-H 1,4-triazole linked derivative.

Place, publisher, year, edition, pages
ELSEVIER SCI LTD, 2018
Keywords
Glycoconjugate, Click reaction, 5-Benzoyl triazole, Structural study
National Category
Biochemistry and Molecular Biology
Identifiers
urn:nbn:se:uu:diva-369043 (URN)10.1016/j.carres.2018.08.015 (DOI)000447170200004 ()30199787 (PubMedID)
Available from: 2018-12-12 Created: 2018-12-12 Last updated: 2018-12-12Bibliographically approved
Shukla, V., Araujo, R. B., Jena, N. K. & Ahuja, R. (2018). Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries. Physical Chemistry, Chemical Physics - PCCP, 20(34), 22008-22016
Open this publication in new window or tab >>Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries
2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 34, p. 22008-22016Article in journal (Refereed) Published
Abstract [en]

Graphene's emergence can be viewed as a positive upheaval in 2D materials research. Along the same line, the realization of a related elemental 2D material, borophene, is another breakthrough. To circumvent the stability issues of borophene, which is reported to have been synthesized on metallic substrates under extreme conditions, hydrogenation of borophene (otherwise called as borophane or hydrogen boride or boron hydride) has been a plausible solution, but only proposed computationally. A recent report (H. Nishino, T. Fujita, N. T. Cuong, S. Tominaka, M. Miyauchi, S. Iimura, A. Hirata, N. Umezawa, S. Okada, E. Nishibori, A. Fujino, T. Fujimori, S. Ito, J. Nakamura, H. Hosono and T. Kondo, J. Am. Chem. Soc., 2017, 139(39), 13761-13769) brings to fore its experimental realization. Our current study delves into the possibilities of employing this intriguing 2D hydrogen boride as anodes in Li/Na ion batteries. Using first-principles density functional theory methods, we computed relevant properties such as the ion (Li/Na) adsorption behavior, the possible pathways of ionic diffusion with the estimation of barriers as well as the theoretical specific capacities and average voltages to uniquely demonstrate that this material is of particular significance for battery applications. It is noted that the use of hydrogen boride leads to a high specific capacity of 861.78 mA h g(-1) for Li ions, which is remarkably higher than the value reported in relation to its computationally predicted structure. Furthermore, Na ion intercalation leads to negative voltage profiles, implying the unsuitability of 2D hydrogen boride for this particular ion. Our findings are timely and pertinent towards adding insightful details relevant to the progress of applications of 2D materials for energy storage.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2018
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-369513 (URN)10.1039/c8cp03686a (DOI)000449394100021 ()30109880 (PubMedID)
Funder
Swedish Research CouncilCarl Tryggers foundation StandUp
Available from: 2018-12-17 Created: 2018-12-17 Last updated: 2019-01-05Bibliographically approved
Smazna, D., Rodrigues, J., Shree, S., Postica, V., Neubueser, G., Martins, A. F., . . . Mishra, Y. K. (2018). Buckminsterfullerene hybridized zinc oxide tetrapods: defects and charge transfer induced optical and electrical response. Nanoscale, 10(21), 10050-10062
Open this publication in new window or tab >>Buckminsterfullerene hybridized zinc oxide tetrapods: defects and charge transfer induced optical and electrical response
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2018 (English)In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 10, no 21, p. 10050-10062Article in journal (Refereed) Published
Abstract [en]

Buckminster fullerene (C-60) based hybrid metal oxide materials are receiving considerable attention because of their excellent fundamental and applied aspects, like semiconducting, electron transfer, luminescent behaviors, etc. and this work briefly discusses the successful fabrication of C-60 decorated ZnO tetrapod materials and their detailed structure-property relationships including device sensing applications. The electron microscopy investigations indicate that a quite dense surface coverage of ZnO tetrapods with C-60 clusters is achieved. The spectroscopy studies confirmed the identification of the C-60 vibrational modes and the C-60 induced changes in the absorption and luminescence properties of the ZnO tetrapods. An increased C-60 concentration on ZnO results in steeper ZnO bandgap absorption followed by well-defined free exciton and 3.31 eV line emissions. As expected, higher amounts of C-60 increase the intensity of C-60-related visible absorption bands. Pumping the samples with photons with an energy corresponding to these absorption band maxima leads to additional emission from ZnO showing an effective charge transfer phenomenon from C-60 to the ZnO host. The density of states model obtained from DFT studies for pure and C-60 coated ZnO surfaces confirms the experimental observations. The fabricated C-60-ZnO hybrid tetrapod based micro- and nanodevices showed interesting ethanol gas sensing characteristics.

National Category
Condensed Matter Physics Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-357683 (URN)10.1039/c8nr01504j (DOI)000434313200027 ()29781017 (PubMedID)
Funder
EU, Horizon 2020Swedish Research Council, 2016-06014
Available from: 2018-08-20 Created: 2018-08-20 Last updated: 2018-08-20Bibliographically approved
Wang, S., Nawale, G. N., Kadekar, S., Oommen, O. P., Jena, N. K., Chakraborty, S., . . . Varghese, O. P. (2018). Saline Accelerates Oxime Reaction with Aldehyde and Keto Substrates at Physiological pH. Scientific Reports, 8, Article ID 2193.
Open this publication in new window or tab >>Saline Accelerates Oxime Reaction with Aldehyde and Keto Substrates at Physiological pH
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2018 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 8, article id 2193Article in journal (Refereed) Published
Abstract [en]

We have discovered a simple and versatile reaction condition for oxime mediated bioconjugation reaction that could be adapted for both aldehyde and keto substrates. We found that saline accelerated the oxime kinetics in a concentration-dependent manner under physiological conditions. The reaction mechanism is validated by computational studies, and the versatility of the reaction is demonstrated by cell-surface labeling experiments. Saline offers an efficient and non-toxic catalytic option for performing the bioorthogonal-coupling reaction of biomolecules at the physiological pH. This saline mediated bioconjugation reaction represents the most biofriendly, mild and versatile approach for conjugating sensitive biomolecules and does not require any extensive purification step.

Place, publisher, year, edition, pages
NATURE PUBLISHING GROUP, 2018
National Category
Polymer Chemistry
Identifiers
urn:nbn:se:uu:diva-347090 (URN)10.1038/s41598-018-20735-0 (DOI)000423787500168 ()29391582 (PubMedID)
Funder
Swedish Foundation for Strategic Research
Available from: 2018-03-26 Created: 2018-03-26 Last updated: 2018-03-26Bibliographically approved
Banerjee, A., Chakraborty, S., Jena, N. K. & Ahuja, R. (2018). Scrupulous Probing of Bifunctional Catalytic Activity of Borophene Monolayer: Mapping Reaction Coordinate with Charge Transfer. ACS Applied Energy Materials, 1(8), 3571-3576
Open this publication in new window or tab >>Scrupulous Probing of Bifunctional Catalytic Activity of Borophene Monolayer: Mapping Reaction Coordinate with Charge Transfer
2018 (English)In: ACS Applied Energy Materials, ISSN 2574-0962, Vol. 1, no 8, p. 3571-3576Article in journal (Refereed) Published
Abstract [en]

We have envisaged the hydrogen evolution and oxygen evolution reactions (HER and OER) on two-dimensional (2D) noble metal free borophene monolayer based on first-principles electronic structure calculations. We have investigated the effect of Ti functionalization on borophene monolayer from the perspective of HER and OER activities enhancement. We have probed the activities based on the reaction coordinate, which is conceptually related to the adsorption free energies of the intermediates of HER and OER, as well as from the vibrational frequency analysis with the corresponding charge transfer mechanism between the surface and the adsorbate. Ti-functionalized borophene has emerged as a promising material for HER and OER mechanisms. We believe that our probing method, based on reaction coordinate coupled with vibrational analysis that has been validated by the charge transfer mechanism, would certainly become as a robust prediction route for HER and OER mechanisms in coming days.

Keywords: borophene; hydrogen evolution reaction; oxygen evolution reaction; reaction coordinate; vibrational frequency

Keywords
borophene; hydrogen evolution reaction; oxygen evolution reaction; reaction coordinate; vibrational frequency
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-369691 (URN)10.1021/acsaem.8b00813 (DOI)000458706400007 ()
Funder
Carl Tryggers foundation StandUpSwedish Research Council
Available from: 2018-12-16 Created: 2018-12-16 Last updated: 2019-03-07Bibliographically approved
Shukla, V., Grigoriev, A., Jena, N. K. & Ahuja, R. (2018). Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets. Physical Chemistry, Chemical Physics - PCCP, 20(35), 22952-22960
Open this publication in new window or tab >>Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets
2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 35, p. 22952-22960Article in journal (Refereed) Published
Abstract [en]

Two recent reports on realization of an elemental 2D analogue of graphene:borophene (Science, 2015, 350, 1513-1516; Nat. Chem., 2016, 8, 563-568) focus on the inherent anisotropy and directional dependence of the electronic properties of borophene polymorphs. Achieving stable 2D borophene structures may lead to some degree of strain in the system because of the substrate-lattice mismatch. We use first principles density functional theory (DFT) calculations to study the structural, electronic and transport properties of (12) and -borophene polymorphs. We verified the directional dependency and found the tunable anisotropic behavior of the transport properties in these two polymorphs. We find that strain as low as 6% brings remarkable changes in the properties of these two structures. We further investigate current-voltage (I-V) characteristics in the low bias regime after applying a strain to see how the anisotropy of the current is affected. Such observations like the sizeable tuning of transport and I-V characteristics at the expense of minimal strain suggest the suitability of 2D borophene for futuristic device applications.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2018
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-363428 (URN)10.1039/c8cp03815e (DOI)000445220500055 ()30156222 (PubMedID)
Funder
Swedish Research CouncilSwedish National Infrastructure for Computing (SNIC), SNIC2017-11-28 SNIC2017-5-8 SNIC2017-1-237
Available from: 2018-10-18 Created: 2018-10-18 Last updated: 2019-01-05Bibliographically approved
Jena, N. K., Araujo, R. B., Shukla, V. & Ahuja, R. (2017). Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries. ACS Applied Materials and Interfaces, 9(19), 16148-16158
Open this publication in new window or tab >>Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries
2017 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 9, no 19, p. 16148-16158Article in journal (Refereed) Published
Abstract [en]

Borophene, single atomic-layer sheet of boron (Science 2015, 350, 1513), is a rather new entrant into the burgeoning class of 2D materials. Borophene exhibits anisotropic metallic properties whereas its hydrogenated counterpart borophane is reported to be a gapless Dirac material lying on the same bench with the celebrated graphene. Interestingly, this transition of borophane also rendered stability to it considering the fact that borophene was synthesized under ultrahigh vacuum conditions on a metallic (Ag) substrate. On the basis of first-principles density functional theory computations, we have investigated the possibilities of borophane as a potential Li/Na-ion battery anode material. We obtained a binding energy of -2.58 (-1.08 eV) eV for Li (Na)-adatom on borophane and Bader charge analysis revealed that Li(Na) atom exists in Li+(Na+) state. Further, on binding with Li/Na, borophane exhibited metallic properties as evidenced by the electronic band structure. We found that diffusion pathways for Li/Na on the borophane surface are anisotropic with x direction being the favorable one with a barrier of 0.27 and 0.09 eV, respectively. While assessing the Li-ion anode performance, we estimated that the maximum Li content is Li0.445B2H2, which gives rises to a material with a maximum theoretical specific capacity of 504 mAh/g together with an average voltage of 0.43 V versus Li/Li+. Likewise, for Na-ion the maximum theoretical capacity and average voltage were estimated to be 504 mAh/g and 0.03 V versus Na/Na+, respectively. These findings unambiguously suggest that borophane can be a potential addition to the map of Li and Na-ion anode materials and can rival some of the recently reported 2D materials including graphene.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2017
Keywords
borophene, borophane, Dirac material, Li-ion battery, Na-ion battery, Li/Na-diffusion
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-327151 (URN)10.1021/acsami.7b01421 (DOI)000401782500026 ()28443653 (PubMedID)
Funder
Swedish Research CouncilStandUpCarl Tryggers foundation
Available from: 2017-08-25 Created: 2017-08-25 Last updated: 2019-01-05Bibliographically approved
Gond, R., Meena, S. S., Yusuf, S. M., Shukla, V., Jena, N. K., Ahuja, R., . . . Barpanda, P. (2017). Enabling the Electrochemical Activity in Sodium Iron Metaphosphate [NaFe(PO3)(3)] Sodium Battery Insertion Material: Structural and Electrochemical Insights. Inorganic Chemistry, 56(10), 5918-5929
Open this publication in new window or tab >>Enabling the Electrochemical Activity in Sodium Iron Metaphosphate [NaFe(PO3)(3)] Sodium Battery Insertion Material: Structural and Electrochemical Insights
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2017 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 56, no 10, p. 5918-5929Article in journal (Refereed) Published
Abstract [en]

Sodium-ion batteries are widely pursued as an economic alternative to lithium-ion battery technology, where Fe- and Mn-based compounds are particularly attractive owing to their elemental abundance. Pursuing phosphate-based polyanionic chemistry, recently solid-state prepared NaFe(PO3)(3) metaphosphate was unveiled as a novel potential sodium insertion material, although it was found to be electrochemically inactive. In the current work, employing energy-savvy solution combustion synthesis, NaFe2+(PO3)(3) was produced from low-cost Fe3+ precursors. Owing to the formation of nanoscale carbon-coated product, electrochemical activity was enabled in NaFe(PO3)(3) for the first time. In congruence with the first principles density functional theory (DFT) calculations, an Fe3+/Fe2+ redox activity centered at 2.8 V (vs Na/Na+) was observed. Further, the solid-solution metaphosphate family Na(Fe1-xMnx)(PO3)(3) (x = 0-1) was prepared for the first time. Their structure and distribution of transition metals (TM = Fe/Mn) was analyzed with synchrotron diffraction, X-ray photoelectron spectroscopy, and Mossbauer spectroscopy. Synergizing experimental and computational tools, NaFe(PO3)(3) metaphosphate is presented as an electrochemically active sodium insertion host material.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2017
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-327152 (URN)10.1021/acs.inorgchem.7b00561 (DOI)000401593800049 ()28462996 (PubMedID)
Funder
Carl Tryggers foundation Swedish Research CouncilSwedish Energy Agency
Available from: 2017-08-25 Created: 2017-08-25 Last updated: 2017-08-25Bibliographically approved
De Adhikari, A., Oraon, R., Tiwari, S. K., Jena, N. K., Lee, J. H., Kim, N. H. & Nayak, G. C. (2017). Polyaniline-Stabilized Intertwined Network-like Ferrocene/Graphene Nanoarchitecture for Supercapacitor Application. Chemistry - An Asian Journal, 12(8), 900-909
Open this publication in new window or tab >>Polyaniline-Stabilized Intertwined Network-like Ferrocene/Graphene Nanoarchitecture for Supercapacitor Application
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2017 (English)In: Chemistry - An Asian Journal, ISSN 1861-4728, E-ISSN 1861-471X, Vol. 12, no 8, p. 900-909Article in journal (Refereed) Published
Abstract [en]

The present work highlights the effective H-p interaction between metallocenes ( ferrocene; Fc) and graphene and their stabilization in the presence of polyaniline ( PANI) through pi-pi interactions. The PANI-stabilized Fc@ graphene nanocomposite ( FcGA) resembled an intertwined network-like morphology with high surface area and porosity, which could make it a potential candidate for energy-storage applications. The relative interactions between the components were assessed through theoretical ( DFT) calculations. The specific capacitance calculated from galvanostatic charging/discharging indicated that the PANI-stabilized ter-nary nanocomposite exhibited a maximum specific capacitance of 960 Fg(-) at an energy density of 85 WhKg(-1) and a current density of 1 Ag-. Furthermore, electrochemical impedance spectroscopy (EIS) analysis confirmed the low internal resistance of the as-prepared nanocomposites, which showed improved charge-transfer properties of graphene after incorporation of Fc and stabilization with PANI. Additionally, all electrodes were found to be stable up to 5000 cycles with a specific capacitance retention of 86%, thus demonstrating the good reversibility and durability of the electrode material.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH, 2017
Keywords
electrochemistry, metallocenes, nanostructures, pi interactions, supercapacitors
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-322177 (URN)10.1002/asia.201700124 (DOI)000399690200014 ()
Available from: 2017-05-17 Created: 2017-05-17 Last updated: 2017-05-17Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0002-8242-8005

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