The electrochemical CO2 reduction reaction (ECO2R) is a promising way to generate renewable fuels and chemical feedstocks from sustainable energy sources, such as methanol (CH3OH), while addressing climate change and reviving the carbon cycle. However, achieving high selectivity for CH3OH remains challenging due to competing hydrogen evolution reaction (HER) and formate pathways. Here, a series of compositions of bimetallic Cu-doped In2S3 supported on 2D g-C3N4 nanosheets (CuXInSG, x = 0.35-9.24 wt %) are manufactured through calcination and hydrothermal procedure, resulting in C1 product (i.e., methanol and CO) production much more efficient than post-transition metals. Using a GDE-based flow cell, FEs of methanol and CO are 35.61% (j(CH3OH) = 15.13 mA cm(-2)) and 43.66% (j(CO) =18.55 mA cm(-2)), respectively, resulting in a cathodic energy efficiency of 23.5% over 12 h of operation. A comparable In2S3 achieves formate and CO production without the g-C3N4 templating. DFT calculations on In2S3 (110) show that Cu sites minimize the methanol route overpotential by similar to 0.54 eV (PDS: COOH* -> CO*), optimizing *COOH/*CHO binding through p-d hybridization. This powerful platform promotes selective ECO2R for carbon usage.

Rechargeable Aluminium batteries are gaining attention as a future energy storage solution due to their safer chemistry, abundant materials, and lower costs compared to conventional Lithium-ion batteries. A major challenge in commercializing the Al-based batteries is the difficulty of inserting Al3+ ions in the positive electrode. This work proposes using Al as the negative electrode and electrodeposited Ni-foam as the positive electrode with eutectic [EMIm]Cl-AlCl3 as the electrolyte. During discharge, Al spontaneously forms an intermetallic with Ni, and during charge, the intermetallic dissociates, allowing Al to plate back at the negative electrode. The Ni-foam, used as both a current collector and positive electrode, 3-D microporous structure that accommodates volumetric stress during discharge. The intermetallic cell shows a stable electrochemical performance delivering a specific capacity of 153 mAh/g at a current density of 25 mAg-1 and energy density of 68 Wh/kg, which is higher than a conventional Pb-acid battery. Electrochemical mechanisms, along with the atomistic understanding of volume expansion-driven capacity-fading and migration tendency of the Al3+ within various intermetallic phases formed in the discharge cycle, show insight into the performance of the batteries, and positioning this new intermetallic battery chemistry as a promising candidate for the next-generation energy storage solutions in electric vehicles and grid storage applications.

The electrochemical hydrogen evolution reaction (HER) is an efficient pathway to meet the energy crisis around the world. Two-dimensional transition metal dichalcogenides are potential electrocatalysts for hydrogen production. Designing efficient and inexpensive electrocatalysts for HER is crucial to large-scale industrialization. Herein, we have designed a bimetallic electrocatalyst with Ni and Mo as metals and introduced both S and Se as chalcogenides. The bimetallic electrocatalyst Ni0.25Mo0.75SSe exhibited excellent HER performance, requiring only an overpotential of 214 mV versus RHE to achieve a current density of 10 mA/cm2. The electrocatalysts Ni0.5Mo0.5SSe and Ni0.75Mo0.25SSe also exhibited an overpotential of 466 mV and 364 mV, respectively, compared to MoSSe of 602 mV at 10 mA/cm2. The improved activity is ascribed to the incorporation of a Ni transition metal atom, which provides the path for effective charge transfer during the electrolysis resulting in a reduction of Gibbs free energy associated with hydrogen adsorption. The EIS reveals lower charge transfer resistance (Rct) for Ni0.25Mo0.75SSe and also exhibits high stability.

Rechargeable aluminum batteries have sparked immense interest as one of the future energy storage devices owing to safer chemistry, abundance of raw materials, and scalability at a much cheaper price than lithium-ion batteries. However, the difficulty of inserting Al3+ ions in the positive electrode is still the bottleneck in commercializing this battery technology. To avoid this failure due to intercalation, this work has come up with an alternative solution in which an intermetallic battery with Al as anode and Sb as cathode has been fabricated. During discharge, Al spontaneously forms AlSb intermetallic, delivering energy, and during charge, Al gets electroplated back. Ni-foam has been used as the current collector, leveraging its 3D-microporous structure to support Sb and significantly reduce capacity decay, without any modification in the current collector or in the separator. This Sb electrode deposited on microporous Ni-foam showcased a stable electrochemical performance, delivering 81 mAh g- 1 at a current density of 100 mA g- 1. Through theoretical simulation (density functional theory), the experimental finding has been further validated to establish the intermetallic chemistry. These compelling results lead the way for the development of an intermetallic chemistry battery for future-generation Al-based batteries.

Tartaric acid (TA), a key organic acid in grapes and wine, is closely linked to taste quality and human health, making its accurate detection highly important. In this work, we report a borophene/poly(3-methylthiophene) (P3MTP) hybrid electrode fabricated via solvent-mediated exfoliation of borophene and electropolymerization of P3MTP on indium tin oxide (ITO) glass. The modified electrode was evaluated by cyclic voltammetry and interference studies, showing a wide linear detection range (5-300 μM), a low detection limit (LOD) (4 μM), and high selectivity toward TA. The sensor also demonstrated excellent stability. In addition, the sensor demonstrated reproducibility with a relative standard deviation (RSD%) of 1.70%. Furthermore, molecular simulations clarified the interaction mechanism between TA, borophene, and P3MTP, explaining the observed electrochemical interaction. These findings highlight the potential of borophene-polymer hybrids as efficient sensing platforms for food quality control and health monitoring.

A simple approach was employed to fabricate hybrid titanium dioxide (TiO2) nanoparticles and poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) embedded with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and carbon quantum dots (CQDs) on a p-type of silicon (p-Si) substrate by utilizing the drop-casting method. The structural analysis was conducted using Raman spectroscopy. A UV radiation source with a wavelength of 365 nm and an intensity of 200 mW cm−2 was utilized to observe the alteration in conductivity under both illuminated and non-illuminated conditions. The device consisting of TiO2/PEDOT:PSS/LiTFSI demonstrated a responsivity of 25.3

Developing an affordable and abundant electrocatalyst for generating green hydrogen is crucial for achieving sustainable energy with zero carbon emissions. In this context, nanostructured transition metal chalcogenides were seen as ideal cathode materials for water splitting due to their tuneable structure, large surface area, strong conductivity, and widespread availability. Herein, we have developed Cu-Mo Bimetal Sulfo-Selenide Nanocomposite (CuMoSSe) by incorporating Cu into the MoSSe system through a single-step hydrothermal method and explored it as a catalyst for electrochemical hydrogen evolution. The Cu0.25Mo0.75SSe, consisting of a Cu2Se/ MoSSe composite structure, exhibited excellent electrochemical HER activity with an overpotential of 290 mV vs. RHE at 10 mA/cm2 compared to its various compositions and pristine counterparts, with remarkable stability for more than 1500 cycles and 12 h in an acidic medium. The enhanced electrochemical activity with smaller charge-transfer resistance (47.8 Omega) and larger double-layer capacitance (14.74 mF/cm2) values with a low Tafel slope of 79.1 mV/dec can be attributed to the effective kinetics and enhanced electrical conductivity of the composite due to the hybrid structure which is backed by the decrease in Gibbs free energy value calculated through theoretical studies. These discoveries open the door to creating new electrocatalysts using combinations of MoSSe and Cu or other metals. This approach aims to design electrode materials that are not only low cost but also mechanically strong and electrically conductive for the process of electrocatalytic water splitting.

Catalytic hydrogenation of the potent greenhouse gas carbon dioxide to obtain value-added products represents a much sought after methodology in academia and industry. Hydrogenation of CO2 to formic acid catalyzed by molecular complexes is a highly desirable protocol because of the industrial importance of formic acid and its potential application as a renewable hydrogen storage material. Herein we disclose that the bench-stable, low-valent phosphine-tethered chromium carbonyl complex Cr(DPPP)(CO)(4) (C-3) (DPPP = 1,3-bis(diphenylphosphino)propane) catalyzed efficient hydrogenation of CO2 to formate giving a maximum turnover number (TON) of 259,000 at 130 degrees C in THF/H2O mixture after 24 h at the expense of 40 bar (CO2:H-2 = 10:30) pressure. Biologically relevant sodium bicarbonate and inorganic carbonates were also tested for hydrogenation to sodium formate, furnishing decent yields of the desired products. Mechanistic investigation along with theoretical studies revealed that the reaction proceeded via the formation of a metallacarboxylate intermediate, which was further converted to a formato complex via an anionic hydrido carbonyl intermediate.

The dual metal sites of Co and Mo in a CoPc–MoS 2 system mediate CO 2 and N 2 activation and result in a C–N coupling reaction to produce urea via an electrocatalytic pathway.

Under ambient conditions, nitrogen reduction to ammonia through electrochemical reactions could be a promising strategy to circumvent the energy and capital-intensive commercial Haber-Bosch (HB) process. But developing suitable catalysts to compete with the similar reaction rate of the commercial HB process is the main bottleneck. In this paper, 3d, 4d, and 5d transition metals anchored on & chi;3 borophene have been considered as single-atom catalysts for ammonia synthesis. Comprehensive computational screening and systematic evaluation have been carried out to understand the catalytic activity and selectivity of these catalysts through two different reaction pathways: distal and alter. Fe and Mn-based SAC has the lowest overpotential (0.64 V and 0.79 V) in the distal and alter process, respectively. These catalysts also has depicted better selectivity to NRR compared to HER.

Point defect formation and migration in oxides governs a wide range of phenomena from corrosion kinetics and radiation damage evolution to electronic properties. In this study, we examine the thermodynamics and kinetics of anion and cation point defects using density functional theory in hematite ( α -Fe 2 O 3 ), an important iron oxide highly relevant in both corrosion of steels and water-splitting applications. These calculations indicate that the migration barriers for point defects can vary significantly with charge state, particularly for cation interstitials. Additionally, we find multiple possible migration pathways for many of the point defects in this material, related to the low symmetry of the corundum crystal structure. The possible percolation paths are examined, using the barriers to determine the magnitude and anisotropy of long-range diffusion. Our findings suggest highly anisotropic mass transport in hematite, favoring diffusion along the c -axis of the crystal. In addition, we have considered the point defect formation energetics using the largest Fe 2 O 3 supercell reported to date.

Lithium-ion batteries continue to be a critical part of the search for enhanced energy storage solutions. Understanding the stability of interfaces (surfaces and grain boundaries) is one of the most crucial aspects of cathode design to improve the capacity and cyclability of batteries. Interfacial engineering through chemical modification offers the opportunity to create metastable states in the cathodes to inhibit common degradation mechanisms. Here, we demonstrate how atomistic simulations can effectively evaluate dopant interfacial segregation trends and be an effective predictive tool for cathode design despite the intrinsic approximations. We computationally studied two surfaces, {001} and {104}, and grain boundaries, Σ3 and Σ5, of LiCoO2 to investigate the segregation potential and stabilization effect of dopants. Isovalent and aliovalent dopants (Mg2+, Ca2+, Sr2+, Sc3+, Y3+, Gd3+, La3+, Al3+, Ti4+, Sn4+, Zr4+, V5+) were studied by replacing the Co3+ sites in all four of the constructed interfaces. The segregation energies of the dopants increased with the ionic radius of the dopant. They exhibited a linear dependence on the ionic size for divalent, trivalent, and quadrivalent dopants for surfaces and grain boundaries. The magnitude of the segregation potential also depended on the surface chemistry and grain boundary structure, showing higher segregation energies for the Σ5 grain boundary compared with the lower energy Σ3 boundary and higher for the {104} surface compared to the {001}. Lanthanum-doped nanoparticles were synthesized and imaged with scanning transmission electron microscopy-electron energy loss spectroscopy (STEM-EELS) to validate the computational results, revealing the predicted lanthanum enrichment at grain boundaries and both the {001} and the {104} surfaces.

Organic electrode materials are becoming increasingly important as they could reduce the C-footprint and provide more flexibility to the design of rechargeable batteries.

The electrocatalytic nitrogen reduction reaction (ENRR) to ammonia is a potentially sustainable alternative to the Haber-Bosch (HB) process, but low Faradaic efficiencies and rates hinder its implementation. Perovskite oxynitrides are a tunable class of materials with unique chemistry for ENRR. Elucidating structure-property-mechanism relations for perovskite oxynitrides will aid ENRR catalyst design.