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    Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective
    (MDPI, 2022-03-21T00:00:00) Jakhar, Mukesh; Kumar, Ashok; Ahluwalia, Pradeep K.; Tankeshwar, Kumar; Pandey, Ravindra
    Splitting of water with the help of photocatalysts has gained a strong interest in the scientific community for producing clean energy, thus requiring novel semiconductor materials to achieve highyield hydrogen production. The emergence of 2D nanoscale materials with remarkable electronic and optical properties has received much attention in this field. Owing to the recent developments in highend computation and advanced electronic structure theories, first principles studies offer powerful tools to screen photocatalytic systems reliably and efficiently. This review is organized to highlight the essential properties of 2D photocatalysts and the recent advances in the theoretical engineering of 2D materials for the improvement in photocatalytic overall water-splitting. The advancement in the strategies including (i) single-atom catalysts, (ii) defect engineering, (iii) strain engineering, (iv) Janus structures, (v) type-II heterostructures (vi) Z-scheme heterostructures (vii) multilayer configurations (viii) edge-modification in nanoribbons and (ix) the effect of pH in overall watersplitting are summarized to improve the existing problems for a photocatalytic catalytic reaction such as overcoming large overpotential to trigger the water-splitting reactions without using cocatalysts. This review could serve as a bridge between theoretical and experimental research on next-generation 2D photocatalysts. � 2022 by the authors. Licensee MDPI, Basel, Switzerland.
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    Access to carbon nanofiber composite hydrated cobalt phosphate nanostructure as an efficient catalyst for the hydrogen evolution reaction
    (Frontiers Media S.A., 2023-02-23T00:00:00) Ahmed, Imtiaz; Biswas, Rathindranath; Sharma, Rohit; Burman, Vishal; Haldar, Krishna Kanta
    Attractive technology for producing sustainable hydrogen with water electrolyzers was foreseen as one of the most promising ways to meet the increasing demands of renewable resources and electricity storage. Mainly used for the efficient generation of H2, water electrolysis involving hydrogen evolution reactions (HERs) depends on efficient and affordable electrocatalysts. Hydrogen is an effective fuel that can be produced by splitting water. Hence, the search for highly efficient HER catalysts is a major challenge as efficient hydrogen evolution catalysts are sought to replace catalysts such as platinum. Here, we describe a low-cost and highly effective electrocatalyst for the proper incorporation of the HER electrocatalyst with low overpotential, effective charge transfer kinetics, low Tafel slope, and good durability. By using a simple hydrothermal approach to produce Co3(PO4)2.8H2O/CNF, it is possible to attach Co3(PO4)2.8H2O to the surface of carbon nanofibers (CNFs), which also exhibit remarkable HER activity at an overpotential of 133�mV and produce a current density of 10�mA/cm2 and a 48�mV/decade for the Tafel slope. Large electrochemical surface areas and easy charge transfer from Co3(PO4)2.8H2O to the electrode through conductive Co3(PO4)2.8H2O/CNF composites are the reasons for the improved performance of Co3(PO4)2.8H2O/CNF. Copyright � 2023 Ahmed, Biswas, Sharma, Burman and Haldar.
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    Graphitic Carbon Nitride Composites with MoO3-Decorated Co3O4Nanorods as Catalysts for Oxygen and Hydrogen Evolution
    (American Chemical Society, 2021-10-22T00:00:00) Ahmed, Imtiaz; Biswas, Rathindranath; Patil, Ranjit A.; Halder, Krishna Kamal; Singh, Harjinder; Banerjee, Biplab; Kumar, Bhupender; Ma, Yuan-Ron; Haldar, Krishna Kanta
    We have prepared a graphitic carbon nitride (g-C3N4) composite with MoO3-decorated Co3O4 nanorods (Co3O4/MoO3/g-C3N4) via the hydrothermal approach, and this hybrid material acts as a highly active and durable electrocatalyst for water splitting reactions. This material could fundamentally influence the catalytic processes and performance of oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). The OER and HER activities of Co3O4-/MoO3-based nanorods are enhanced by blending with conducting support, for example, graphitic carbon nitrides (g-C3N4). The X-ray diffraction pattern and the attenuated total reflectance-Fourier transform infrared data revealed that the as-synthesized nanorods are highly crystalline in nature and are attached to the g-C3N4 support. Transmission electron microscopy, X-ray photoelectron spectroscopy, and Raman spectroscopy studies also affirm the successful heterointerface formation between Co3O4/MoO3 nanorods and g-C3N4. This Co3O4/MoO3/g-C3N4 rod-shaped catalyst is highly stable in comparison to its individual constituent and generates a current density of 10 mA cm-2 at a low overpotential of 206 mV for OER and 125 mV for HER in alkaline and acidic media, respectively. This work could pave the way for developing Co3O4/MoO3/g-C3N4 composite materials as electrocatalysts for overall water splitting reactions. � 2021 American Chemical Society. All rights reserved.