@article{nokey,

title = {Ultralow Detection of Mancozeb Using Two-Dimensional Cobalt Telluride (CoTe2)},

author = {Surbhi Slathia and Bruno Ipaves and Caique Campos de Oliveira and Solomon Demiss Negedu and Suman Sarkar and Pedro Alves da Silva Autreto and Chandra Sekhar Tiwary},

url = {https://pubs.acs.org/doi/full/10.1021/acs.langmuir.4c01549},

doi = {4c01549},

year  = {2024},

date = {2024-07-15},

urldate = {2024-07-15},

journal = {Langmuir},

volume = {40},

issue = {30},

pages = {15731–15740},

abstract = {Pesticides are crucial in modern agriculture because they reduce pests and boost yield, but they also represent major risks to human health and the environment; therefore, it is important to monitor their presence in food. Reliable and precise detection techniques are possible ways to address this issue. In this work, we utilize atomically thin (two-dimensional) cobalt telluride (CoTe2) with a high surface area and charge as a template material to detect mancozeb using spectroscopic and electrochemical techniques. When mancozeb (MNZ) molecules interact with 2D CoTe2, spectroscopic analyses reveal distinctive spectral shifts that clarify the underlying chemical interactions and binding mechanisms. Furthermore, CoTe2’s electroactive sites and their manipulation for improved sensitivity and selectivity toward certain MNZ molecules are investigated by electrochemical studies. The CoTe2/GCE electrode exhibits enhanced electrochemical activity toward the electrooxidation of MNZ. The developed sensing electrode shows a linear range from 0.184 mM to 18.48 μM and a limit of detection of about 0.18 μM. In addition, we employ density functional theory (DFT) first-principles calculations to validate the experimental findings and comprehend the mechanism behind the interaction between CoTe2 and MNZ molecules. The study highlights the effectiveness of 2D CoTe2 as a dual-mode sensing platform for qualitative and quantitative assessment of MNZ pollutants, demonstrated by the integration of electrochemistry and spectroscopy and the critical role that 2D CoTe2-based sensors can play in accurate and efficient pesticide detection, which is required for agricultural safety protocols and environmental monitoring.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Subpicomolar Dopamine Detection Using Two-Dimensional Cobalt Telluride},

author = {Anyesha Chakraborty and Bruno Ipaves and Caique Campos de Oliveira and Solomon Demiss Negedu and Suman Sarkar and Basudev Lahiri and Pedro Alves da Silva Autreto and Chandra Sekhar Tiwary},

url = {https://pubs.acs.org/doi/full/10.1021/acsaenm.4c00321},

doi = {4c00321},

year  = {2024},

date = {2024-07-11},

journal = {ACS Applied Engineering Materials},

volume = {2},

issue = {7},

pages = {1935–1947},

abstract = {To address the challenges associated with ultrasensitive dopamine sensing for regular health monitoring, here we developed a flexible sensor using two-dimensional cobalt telluride (2D CoTe2). The 2D-CoTe2-coated glassy carbon electrode sensor shows a limit of detection (LoD) of 0.21 pM measured by differential pulse voltammetry (DPV) in 0.1 M phosphate buffer solution (PBS). The assessment of selectivity, repeatability, and reproducibility has been conducted, to enquire about the efficiency of the sensor. The durability of the sensor has been verified for a duration of one month, demonstrating a minimal loss of 16% after a period of one month. The interaction of the 2D CoTe2 and dopamine has been investigated thoroughly by chemical fingerprints using Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, and Raman imaging, and the adsorption of dopamine on 2D CoTe2 has been confirmed by the theoretical calculations calculating the binding energy, differential charge densities, and projected density of states (pDOS). Additionally, a flexible paper-based sensor using 2D CoTe2 has been successfully fabricated and employed for real-time dopamine detection from artificial sweat, which achieved a LoD of 0.22 pM.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Deciphering Sodium‐Ion Storage: 2D‐Sulfide versus Oxide Through Experimental and Computational Analyses},

author = {Shilpi Sengupta and Atin Pramanik and Caique Campos de Oliveira and Shreyasi Chattopadhyay and Tymofii Pieshkov and Pedro Alves da Silva Autreto and Pulickel M Ajayan and Manab Kundu},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202403321},

doi = {202403321},

year  = {2024},

date = {2024-06-05},

urldate = {2024-06-05},

journal = {Small},

volume = {20},

issue = {38},

abstract = {Transition metal derivatives exhibit high theoretical capacity, making them promising anode materials for sodium-ion batteries. Sulfides, known for their superior electrical conductivity compared to oxides, enhance charge transfer, leading to improved electrochemical performance. Here, a hierarchical WS2 micro-flower is synthesized by thermal sulfurization of WO3. Comprising interconnected thin nanosheets, this structure offers increased surface area, facilitating extensive internal surfaces for electrochemical redox reactions. The WS2 micro-flower demonstrates a specific capacity of ≈334 mAh g−1 at 15 mA g−1, nearly three times higher than its oxide counterpart. Further, it shows very stable performance as a high-temperature (65 °C) anode with ≈180 mAh g−1 reversible capacity at 100 mA g−1 current rate. Post-cycling analysis confirms unchanged morphology, highlighting the structural stability and robustness of WS2. DFT calculations show that the electronic bandgap in both WS2 and WO3 increases when going from the bulk to monolayers. Na adsorption calculations show that Na atoms bind strongly in WO3 with a higher energy diffusion barrier when compared to WS2, corroborating the experimental findings. This study presents a significant insight into electrode material selection for sodium-ion storage applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Selective Hydrogenation Promotes the Anisotropic Thermoelectric Properties of TPDH-Graphene},

author = {Caique Campos de Oliveira and Douglas Soares Galvao and Pedro Alves da Silva Autreto},

url = {https://pubs.acs.org/doi/full/10.1021/acs.jpcc.4c00175},

doi = {4c00175},

year  = {2024},

date = {2024-03-28},

journal = {The Journal of Physical Chemistry C},

volume = {128},

issue = {15},

pages = {6206–6212},

abstract = {We have combined density functional theory calculations with the Boltzmann semiclassical transport theory to investigate the effect of selective hydrogenation on the thermoelectric properties of tetra-penta-decahexagonal graphene (TPDH-gr), a recently proposed new two-dimensional carbon allotrope. Our results show that the Seebeck coefficient is enhanced after hydrogenation. The conductivity along the x direction is increased almost eight times while being almost suppressed along the y direction. This behavior can be understood in terms of the electronic structure changes due to the appearance of a Dirac-like cone after selective hydrogenation. Consistent with the literature, the electronic contribution to the thermal conductivity displays the same qualitative behavior as the conductivity, as expected from the Wiedemann–Franz law. The increase in thermal conductivity with temperature limits the material’s power factor. The significant increases in the Seebeck coefficient and conductivity also contribute to the thermal conductivity increase. These results show that hydrogenation is an effective method to improve the TPDH-gr thermoelectric properties, and this carbon allotrope can be an effective material for thermoelectric applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Solid State Reaction Epitaxy, A New Approach for Synthesizing Van der Waals heterolayers: The Case of Mn and Cr on Bi2Se3},

author = {Salma Khatun and Onyedikachi Alanwoko and Vimukthi Pathirage and Caique Campos de Oliveira and Raphael M. Tromer and Pedro Alves da Silva Autreto and Douglas Soares Galvao and Matthias Batzill},

url = {https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.202315112},

doi = {202315112},

year  = {2024},

date = {2024-03-12},

urldate = {2024-03-12},

journal = {Advance Functional Materials},

volume = {34},

issue = {28},

abstract = {Van der Waals (vdW) heterostructures that pair materials with diverse properties enable various quantum phenomena. However, the direct growth of vdW heterostructures is challenging. Modification of the surface layer of quantum materials to introduce new properties is an alternative process akin to solid state reaction. Here, vapor deposited transition metals (TMs), Cr and Mn, are reacted with Bi2Se3 with the goal to transform the surface layer to XBi2Se4 (X = Cr, Mn). Experiments and ab initio MD simulations demonstrate that the TMs have a high selenium affinity driving Se diffusion toward the TM. For monolayer Cr, the surface Bi2Se3 is reduced to Bi2-layer and a stable (pseudo) 2D Cr1+δSe2 layer is formed. In contrast, monolayer Mn can transform upon mild annealing into MnBi2Se4. This phase only forms for a precise amount of initial Mn deposition. Sub-monolayer amounts dissolve into the bulk, and multilayers form stable MnSe adlayers. This study highlights the delicate energy balance between adlayers and desired surface modified layers that governs the interface reactions and that the formation of stable adlayers can prevent the reaction with the substrate. The success of obtaining MnBi2Se4 points toward an approach for the engineering of other multicomponent vdW materials by surface reactions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Paramagnetic two-dimensional silicon-oxide from natural silicates},

author = {Preeti Lata Mahapatra and Caique Campos de Oliveira and Gelu Costin and Suman Sarkar and Pedro Alves da Silva Autreto and Chandra Sekhar Tiwary},

url = {https://iopscience.iop.org/article/10.1088/2053-1583/ad10b9},

doi = {015019},

year  = {2023},

date = {2023-12-12},

urldate = {2021-08-15},

journal = {2D Materials},

volume = {11},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Hydrogen Sulfide Gas Detection Using Two-Dimensional Rhodonite Silicate},

author = {Preeti Lata Mahapatra and Caique Campos de Oliveira and P. R. Sreeram and Sivaraj Kanneth Sivaraman and Suman Sarkar and Gelu Costin and Basudev Lahiri and Pedro Alves da Silva Autreto and Chandra Sekhar Tiwary},

url = {https://pubs.acs.org/doi/full/10.1021/acs.chemmater.3c01593},

doi = {3c01593},

year  = {2023},

date = {2023-09-22},

journal = {Chemistry of Materials},

volume = {35},

issue = {19},

pages = {8135-8144},

abstract = {Hydrogen sulfide is a hazardous gas that is found in common industrial waste sources, including sewage and oil refineries; it is lethal at concentrations exceeding 100 ppm. Two-dimensional (2D) oxide materials with a high surface area and environmental stability can be utilized for ultralow concentration gas sensing (H2S gas). Here, we demonstrate the gas sensing properties of two-dimensional rhodonite silicate (R-silicate) extracted from natural mineral ore. 2D R-silicate shows high sensitivity of up to 0.2 ppm–1 and high selectivity toward H2S compared to CO2, ethanol, acetone, and ammonia. The sensors developed using 2D R-silicate are found to be stable after five months. The high surface area and composition consisting of Mn atoms play a significant role in the sensing behavior. Ab initio computing simulations explain the mechanism of the selectivity of H2S over CO2 using 2D R-silicate. The simulation also demonstrates the chemical interaction of H2S with the 2D surface of R-silicate, which is further supported by Raman spectroscopy. The findings of this study provide new opportunities for using environmentally stable natural silicate 2D materials as efficient replacements for conventional metal oxides for ultrasensitive sensors.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure},

author = {Caique Campos de Oliveira and Matheus Medina and Douglas Soares Galvão and Pedro Alves da Silva Autreto},

url = {https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp00186e/},

doi = {D3CP00186E},

year  = {2023},

date = {2023-04-13},

journal = {Physical Chemistry Chemical Physics},

volume = {25},

pages = {13088-13093},

abstract = {The advent of graphene has renewed the interest in other 2D carbon-based materials. In particular, new structures have been proposed by combining hexagonal and other carbon rings in different ways. Recently, Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named tetra-penta-deca-hexagonal-graphene (TPDH-graphene). This unusual topology results in interesting mechanical, electronic, and optical properties with several potential applications, including UV protection. Like other 2D carbon structures, chemical functionalizations can be used to tune TPDH-graphene's physical/chemical properties. In this work, we investigate the hydrogenation dynamics of TPDH-graphene and its effects on its electronic structure, combining DFT and fully atomistic reactive molecular dynamics simulations. Our results show that H atoms are mainly incorporated on tetragonal ring sites (up to 80% at 300 K), leading to the appearance of well-delimited pentagonal carbon stripes. The electronic structure of the hydrogenated structures shows the formation of narrow bandgaps with the presence of Dirac cone-like structures, indicative of anisotropic transport properties.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Optimized 2D nanostructures for catalysis of hydrogen evolution reactions},

author = {Caique Campos de Oliveira and Pedro Alves da Silva Autreto},

url = {https://link.springer.com/article/10.1557/s43580-023-00549-7},

doi = {s43580-023-00549-7},

year  = {2023},

date = {2023-03-27},

journal = {MRS Advances},

volume = {8},

pages = {307-310},

abstract = {Electrochemical water splitting can produce hydrogen without harmful emissions. However, the need for more cheap and efficient catalysts presents a significant bottleneck for this technology. With a diverse chemical composition and electronic properties, transition metal dichalcogenides have been extensively investigated for catalysing hydrogen evolution reactions. Major approaches to enhance these materials’ activity are based on increasing active site counting and enhancing their intrinsic activity, which can be achieved by doping. In this work, we performed ab initio calculations to investigate the catalytic activity of pristine and Pt-doped 1 T-TiSe2. Our results show that basal plane transition metal sites are meta-stable for adsorption, while chalcogen sites are most favourable. Furthermore, catalytic activity was enhanced after the Pt introduction, as indicated by the change in the ∆G towards zero. Nonetheless, Pt sites exhibited the best activity among the investigated sites.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}