The structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties of X2GaAgCl6 (X = Cs, Rb), a double perovskite material, were computed by employing Density Functional Theory (DFT). CASTEP and Quantum ESPRESSO were used to perform first-principles calculations. X2GaAgCl6 possesses a cubic structure with the space-group symmetry Fm-3 m. The lattice parameters of Cs2GaAgCl6 and Rb2GaAgCl6 were optimized using the energy-volume curves, resulting in values of 7.357 Å and 7.365 Å, respectively. The population analysis confirmed the charge transfer among transition metals and halogen atoms. The stability of crystal X2GaAgCl6 (X = Cs, Rb) is effectively demonstrated by analyzing phonon dispersion curves with no negative frequencies. The band structure calculations indicated the semiconducting nature of compounds with energy gaps of 0.96 eV and 0.88 eV for Cs2GaAgCl6 and Rb2GaAgCl6, respectively. The optical characteristics results confirm that the examined materials are suitable for devices working, primarily in the electromagnetic spectrum's visible region. SLME results showed that Cs2GaAgCl6 has 30% and Rb2GaAgCl6 has 27% efficiency, respectively, suggesting their use in photovoltaics. The thermoelectric properties of X2GaAgCl6 (X = Cs, Rb) were calculated by using the BoltzTraP code in the temperature range of 300 to 800 K. The quasi-harmonic Debye model was applied to calculate the thermodynamic characteristics.
Renewable energy systems are vital for a sustainable future, where solid-state hydrogen storage can play a crucial role. Perovskite hydride materials have attracted the scientific community for hydrogen storage applications. The current work focuses on the theoretical study using density functional theory (DFT) to evaluate the characteristics of MgXH3 (X = Co, Cu, Ni) hydrides. The structural, vibrational, electronic, mechanical, thermodynamic, and hydrogen storage properties of these hydrides were investigated. The equilibrium lattice parameters were calculated using the Birch-Murnaghan equation of state-to-energy volume curves. The elastic constants (Cij) and relevant parameters, such as Born criteria, were calculated to confirm the mechanical stability of the hydrides. The Cauchy pressure (Cp) revealed brittle or ductile behavior. The outcomes of the Pugh ratio, Poisson ratio, and anisotropy were also calculated and discussed. The absence of negative lattice vibrational frequencies in phonon dispersion confirmed the lattice's dynamic stability. The heat capacity curves of thermodynamic properties revealed that hydrides can conduct thermal energy. The metallic character and ample interatomic distances of hydrides were confirmed by the band structure and population analysis, which confirmed that hydrides can conduct electrical energy and adsorb hydrogen. The density of state (DOS) and partial DOS unveiled the role of specific atoms in the DOS of the crystal. The calculated gravimetric hydrogen storage capacity of MgCoH3, MgCuH3, and MgNiH3 hydrides was 3.64, 3.32, and 3.49wt%, respectively. Our results provide a deeper understanding of its potential for hydrogen storage applications through a detailed analysis of MgXH3 (X = Co, Cu, Ni) perovskite hydride material.
Combustion of palm oil decanter cake (PODC) is a propitious alternative waste to energy means. However, the mono-combustion of PODC prompt severe ash slagging behavior which give rise to reduction in heat transfer and also shorten the lifespan of combustion reactors. In this study, alum sludge (AS) was introduced at different proportion of 30%, 50% and 70% to revamp the slagging characteristics of PODC during combustion. The addition of AS improved ash fusion temperature of PODC during co-combustion as ash fusion temperature increased significantly under high AS dosage. Slagging and fouling indices showed that at 50% AS addition, slagging tendency of the co-combustion ashes can be ignored. The predictive model for PODC-AS combustion showed good correlation coefficient with 0.89. Overall, co-combustion of PODC and AS is an ideal ash related problem-solving route. The proposed PODC slagging preventive method by AS was based on: (1) limited amount of aluminum content in PODC-AS system resulted in development of refractory ash (2) reduction in proportion of basic oxide which act as ash bonding glue played important role in the regulation of slagging (3) reduction of cohesive bond by formation of spongy and porous structure which prevented ash slagging.
Graphene and its derivatives have emerged as peerless electrode materials for energy storage applications due to their exclusive electroactive properties such as high chemical stability, wettability, high electrical conductivity, and high specific surface area. However, electrodes from graphene-based composites are still facing some substantial challenges to meet current energy demands. Here, we applied one-pot facile solvothermal synthesis to produce nitrogen-doped reduced graphene oxide (N-rGO) nanoparticles using an organic solvent, ethylene glycol (EG), and introduced its application in supercapacitors. Electrochemical analysis was conducted to assess the performance using a multi-channel electrochemical workstation. The N-rGO-based electrode demonstrates the highest specific capacitance of 420 F g-1 at 1 A g-1 current density in 3 M KOH electrolyte with the value of energy (28.60 Whkg-1) and power (460 Wkg-1) densities. Furthermore, a high capacitance retention of 98.5% after 3000 charge/discharge cycles was recorded at 10 A g-1. This one-pot facile solvothermal synthetic process is expected to be an efficient technique to design electrodes rationally for next-generation supercapacitors.