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• PA and Cys act as water-soluble green corrosion inhibitors for steel in 1 M HCl. • EI% was enhanced by increasing the inhibitor concentration or immersion time. • The more inhibition efficiency was obtained for Cys. • DFT and MD studies explain the difference activity of Cys and PA. • The results endorsed the occurrence of physisorption and chemisorption processes. Cysteine amino acid is well known as an effective green corrosion inhibitor. Due to the structural similarity between d -penicillamine (PA) drug and cysteine, it is expected PA also acts as a green corrosion inhibitor. Herein we describe the corrosion inhibition ability of PA and l -cysteine (Cys) on the mild steel in 1 M HCl using potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM). Experiments were performed in various concentrations of Cys and PA and different immersion times. The results suggested that both Cys and PA can be used as effective corrosion inhibitors. PA and Cys are mixed-type inhibitors; however, PA affected significantly only the cathodic reaction. The adsorption of inhibitors followed the Langmuir adsorption isotherm. Electronic structure of Cys and PA was elucidated with density functional theory (DFT) calculations. Molecular adsorption on Fe(110) was investigated using molecular dynamics (MD) simulations. [ABSTRACT FROM AUTHOR]

The suitability of P-doped g-C3N4 for sodium storage was assessed using density functional theory. The electronic structure of P-doped g-C3N4 was calculated and the results indicate that the presence of the P atom causes the band gap of g-C3N4 to narrow. Na adsorption on a P-g-C3N4 sheet was investigated. Projected density of states (PDOS) analysis revealed that pyridinic nitrogen atoms in g-C3N4 play the main role in Na adsorption. High binding energies were calculated for Na storage on g-C3N4, leading to a high voltage range (1–3 V) and a high Na diffusion barrier (2.3 eV). Doping the substrate with more P atoms resulted in lower voltages (below 2.2 V), easier Na diffusion (with a barrier of 1.2 eV), and therefore a material that was better suited than g-C3N4 for use in anodes. [ABSTRACT FROM AUTHOR]

This study presents the synthesis of TiO 2 -graphene nanocomposites with varying mass ratios of graphene (2.5, 5, 10, 20 wt. %) using a facile and cost-effective hydrothermal approach. By integrating TiO 2 nanoparticles with graphene, a nanomaterial characterized by a two-dimensional structure, unique electrical conductivity and high specific surface area, the resulting hybrid material shows promise for application in supercapacitors. The nanocomposite specimens were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, Raman microscopy, field-emission scanning electron microscopy (FESEM), and transmission electron microscopy (TEM). Additionally, supercapacitive properties were investigated using a three-electrode setup by cyclic voltammetry (CV), galvanostatic charge-discharge (GCD) and electrochemical impedance spectroscopy (EIS) tests. Notably, the TiO 2 -20 wt. % rGO nanocomposite exhibited the highest specific capacitance of 624 F/g at 2 A/g, showcasing superior electrochemical performance. This specimen indicated a high rate capability and cyclic stability (93 % retention after 2000 cycles). Its remarkable energy density and power density of this sample designate it as a strong contender for practical supercapacitor applications., (© 2024 The Authors. ChemistryOpen published by Wiley-VCH GmbH.)