A DFT+U investigation of hydrogen adsorption on the LaFeO3 (010) surface

The ABO3 perovskite lanthanum ferrite (LaFeO3) is a technologically important electrode material for nickel-metal hydride batteries, energy storage and catalysis. However, the electrochemical hydrogen adsorption mechanism on LaFeO3 surfaces remains under debate. In the present study, we have employed spin-polarized density functional theory calculations, with the Hubbard U correction (DFT+U), to unravel the adsorption mechanism of H2 on the LaFeO3 (010) surface. We show from our calculated adsorption energies that the preferred site for H2 adsorption is the Fe-O bridge site, with an adsorption energy of −1.178 eV (including the zero point energy), which resulted in the formation of FeOH and FeH surface species. H2 adsorption at the surface oxygen resulted in the formation of a water molecule, which leaves the surface to create an oxygen vacancy. The H2 molecule is found to interact weakly with the Fe and La sites, where it is only physisorbed. The electronic structures of the surface-adsorption systems are discussed via projected density of state and Löwdin population analyses. The implications of the calculated adsorption strengths and structures are discussed in terms of the improved design of nickel–metal hydride (Ni–MH) battery prototypes based on LaFeO3

Reciprocated electrochemical and DFT investigations of iron selenide: mechanically bendable solid-state symmetric supercapacitor

Enhanced energy storing capability with the aid of unique nanostructured morphology is beneficial to enrich the effective path for the development of energy storing capability of supercapacitors. Scheming earth abundant and low-cost transitional metal selenides (TMSs) with enhanced charge transfer capability with pronounced stability is still a challenge. Herein, state of art is presented for iron selenide with nanoflakes surface architecture synthesized with aid of simple, industry-scalable, and ionic layer controlled chemical approach namely; successive ionic layer adsorption and reaction (SILAR) method. Iron selenide electrode yields capacitance of 671.7 F/g at 2 mV/s scan rate and 434.6 F/g at 2 mA/cm2 current density through cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) studies, respectively with 91.9% cyclic retention at 4000 cycles. Developed bendable solid-state supercapacitor reveals remarkable power density of 5.1 kW/kg with outstanding deformation tolerance including practical demo to run small fan, demonstrating capability for advanced energy storage applications. Complementary first-principles Density Functional Theory (DFT) approach used to achieve reciprocity with experimental supercapacitive performance through the understandings of the electronic structure

Modified activation process for supercapacitor electrode materials from African maize cob

In this work, African maize cobs (AMC) were used as a rich biomass precursor to synthesize carbon material through a chemical activation process for application in electrochemical energy storage devices. The carbonization and activation were carried out with concentrated Sulphuric acid at three different temperatures of 600, 700 and 800 °C, respectively. The activated carbon exhibited excellent microporous and mesoporous structure with a specific surface area that ranges between 30 and 254 m2·g−1 as measured by BET analysis. The morphology and structure of the produced materials are analyzed through Field Emission Scanning Electron Microscopy (FESEM), Fourier Transform Infrared Spectroscopy (FTIR), X-Ray Diffraction (XRD), Boehm titration, X-ray Photoelectron Spectroscopy (XPS) and Raman Spectroscopy. X-ray photoelectron spectroscopy indicates that a considerable amount of oxygen is present in the materials. The functional groups in the activated carbon enhanced the electrochemical performance and improved the material’s double-layer capacitance. The carbonized composite activated at 700 °C exhibited excellent capacitance of 456 F g−1 at a specific current of 0.25 A g−1 in 6 M KOH electrolyte and showed excellent stability after 10,000 cycles. Besides being a low cost, the produced materials offer good stability and electrochemical properties, making them suitable for supercapacitor applications

Revealing the electronic structure, heterojunction band offset and alignment of Cu2ZnGeSe4: a combined experimental and computational study towards photovoltaic applications

Cu2ZnGeSe4 (CZGSe) is a promising earth-abundant and non-toxic semiconductor material for large-scale thin-film solar cell applications. Herein, we have employed a joint computational and experimental approach to characterize and assess the structural, optoelectronic, and heterojunction band offset and alignment properties of CZGSe solar absorber. The CZGSe films were successfully prepared using DC-sputtering and e-beam evaporation systems and confirmed by XRD and Raman spectroscopy analyses. The CZGSe films exhibit a bandgap of 1.35 eV, as estimated from electrochemical cyclic voltammetry (CV) measurements and validated by first-principles density functional theory (DFT) calculations, which predicts a bandgap of 1.38 eV. A fabricated device based on the CZGSe as light absorber and CdS as a buffer layer yields power conversion efficiency (PCE) of 4.4% with VOC of 0.69 V, FF of 37.15, and JSC of 17.12 mA cm−2. Therefore, we suggest that interface and band offset engineering represent promising approaches to improve the performance of CZGSe devices by predicting a type-II staggered band alignment with a small conduction band offset of 0.18 eV at the CZGSe/CdS interface

An interlinked computational-experimental investigation into SnS nano-flakes for field emission application

Layered binary semiconductor materials have attracted significant interest as field emitters due to their low work function, mechanical stability, high thermal and electrical conductivity. Herein, we report a systematic experimental and theoretical investigation of SnS nanoflakes synthesized using a simple, low-cost, and non-toxic hot injection method for field emission studies. The field emission studies were carried out on SnS nanoflakes thin film prepared using a simple spin coat technique. The x-ray diffraction (XRD) and Raman spectroscopy analysis revealed an orthorhombic phase of SnS. Scanning electron microscopy (SEM) analysis revealed that as-synthesized SnS has flakes-like morphology. The formation of pure-phase SnS nanoflakes was further confirmed by x-ray photoelectron spectroscopy (XPS) analysis. The UV-Visible-NIR spectroscopy analysis shows that SnS nanoflakes have a sharp absorption edge observed in the UV region and have a band gap of ∼ 1.66 eV. In addition, the first-principles density functional theory (DFT) calculations were carried out to provide atomic-level insights into the crystal structure, band structure, and density of states (DOS) of SnS nanoflakes. The field emission properties of SnS nanoflakes were also investigated and found that SnS nanoflakes have a low turn-on field (∼ 6.2 V/μm for 10 μA/cm2), high emission current density (∼ 104 μA/cm2 at 8.0 V/μm), superior current stability (∼ 2.5 hrs for ∼ 1 μA) and a high field enhancement factor of 1735. The first principle calculations the predicted lower work function of different surfaces, especially for the most stable SnS (001) surface ( = 4.32 eV), is believed to be responsible for the observed facile electron emission characteristics. We anticipate that the SnS could be utilized for future vacuum nano/microelectronic and flat panel display applications due to the low turn-on field and flakes-like structure