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Detailed theoretical DFT computation/molecular simulation and electrochemical explorations of Thymus vulgaris leave extract for effective mild-steel corrosion retardation in HCl solution

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Abstract Due to the toxic nature of chromatic and phosphatic-based inhibitors, green/non-hazardous inhibitor synthesis has become an interesting topic for researchers in recent days. In the present work, the Thymus… Click to show full abstract

Abstract Due to the toxic nature of chromatic and phosphatic-based inhibitors, green/non-hazardous inhibitor synthesis has become an interesting topic for researchers in recent days. In the present work, the Thymus vulgaris leaves aqueous extract inhibitory was explored by experimental and molecular modeling computations. The Tafel and EIS examinations were conducted aiming at inhibition behavior and effectiveness of Thymus vulgaris leave extract respectively. Achievements confirmed that 1000 ppm Thymus vulgaris leaves extract controlled about 95% of acidic solution aggressive attacks via mixed-form of inhibition ability after 24 h steel exposure in 25 °C temperature. Besides, the weight loss measurement results demonstrated that the presence of 1000 ppm of Thymus vulgaris leaves extract in 1 M HCl caused 95% aggression retardation after 5 h sample exposure at room temperature. The detailed surface analyses were employed for analyzing the surface structure. The field emission scanning electron microscope (FE-SEM) images displayed that the metal substrate was covered with a highly compact smooth protective layer and the atomic force microscope (AFM) roughness computations disclosed that the surface heterogeneity sufficiently decreased after surface protection. After adsorption of Thymus vulgaris leaves extract phytochemicals, the contact angle calculations confirmed that the surface hydrophobicity index was improved. High compliance of experimental results via Langmuir isotherm confirmed a monolayer of the Thymus vulgaris leaves extracts controlled the chloride corrosive attacks. Besides, the theoretical computations supported the adsorption of Thymus vulgaris leaves extract compounds on the metal-based adsorbent.

Keywords: surface; vulgaris leave; vulgaris leaves; thymus; thymus vulgaris

Journal Title: Journal of Molecular Liquids
Year Published: 2021

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