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    Effect of an imidazole-based ionic liquid as anti-corrosion additive on the performance of Al-air batteries
    (Elsevier Science Sa, 2023) Guo, Lei; Zhang, Qiao; Huang, Yue; Zheng, Xingwen; Zhang, Renhui; Shi, Wei; Obot, Ime Bassey
    Al-air batteries (AABs) have been regarded as a promising new energy source. However, the self-corrosion of Al anode leads to a loss of battery capacity and a decrease in battery life, limiting its commercial applications. Herein, we introduced an imidazole-based ionic liquid, namely, 1-hexadecyl-3-methylimidazolium hexafluorophosphate (HMIH), as electrolyte additive for alkaline AABs. The inhibition effect was evaluated by hydrogen evolution experiment, electrochemical tests, surface analysis, and theoretical calculations. The findings show that the AABs with this HMIM-containing electrolyte demonstrated well-suppressed self-corrosion and enhanced electrochemical performance. HMIH appears to reside at the interface and suppress the detrimental side reactions. After adding 4 mM HMIH, the Al anode's utilization increased from 34.7% to 71.4%, the specific capacity density increased from 1034 mAh g-1 to 2128 mAh g-1, and the energy density increased from 1220 Wh kg-1 to 2554 Wh kg-1, which is helpful in reducing the waste of Al resources. This work provides a promising modulation strategy for high-performing Al anodes and can greatly promote the commercial development of AABs.
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    Improvement of Electrochemical Performance with Cetylpyridinium Chloride for the Al Anode of Alkaline Al-Air Batteries
    (Amer Chemical Soc, 2024) Guo, Lei; Sun, Rui; Chen, Xinlei; Shang, Ting; Li, Qingbiao; Zheng, Xingwen; Marzouki, Riadh
    Aluminum-air batteries (AABs) are considered among high-power battery systems with various potential applications. However, the strong self-corrosion of Al in alkaline electrolytes negatively affects its Coulombic efficiency and significantly limits their large-scale application. This work presents the use of cetylpyridinium chloride (CPC) as an inexpensive and environmentally benign electrolyte additive in alkaline AABs. Hydrogen evolution test, electrochemical measurement, and surface analysis techniques were used to investigate the inhibition effects of CPC additive for the Al anode. The potentiodynamic polarization data indicated that the effectiveness of the CPC in inhibiting corrosion increased proportionally with higher CPC concentration. The maximum inhibition efficiency of 53.6% was achieved at a CPC dosage of 5 mM. The hydrogen evolution experiment revealed that the rate of hydrogen evolution decreased from 0.789 mL cm-2 min-1 for the pristine NaOH solution to 0.415 mL cm-2 min-1. The combination of X-ray photoelectron spectroscopy (XPS) and ab initio molecular dynamics (AIMD) provides conclusive evidence that CPC may adhere to the surface of Al and create a protective film. These findings indicate that CPC is successful in preventing the self-corrosion of the Al anode. Additionally, the Al anode has improved electrochemical characteristics, including a high specific capacity of 2041 mAh g-1 and a high energy density of 2874 Wh kg-1. This work focuses on the inhibition of self-corrosion of Al and provides novel insights for the design and development of effective additives for AABs.
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    Specific Adsorption of Halide Ions on Iron Surface: A Combined Electrochemical and Monte Carlo Simulation Investigation
    (ESG, 2017) Guo, Lei; Ou, Yiman; Shen, Xun; Kaya, Savas; Shi, Wei; Zhang, Renhui; Zheng, Xingwen; Wang, Junjun
    The specific adsorption effect of halide ions (i.e., Cl-, Br-, I-) on the surface of mild steel in acid media has been explored by electrochemical and Monte Carlo simulating methods. The electrochemical impedance spectroscopy (EIS) and Tafel polarization results demonstated that the mild steel was protected from corrsion to some extent when KX (X=Cl, Br, I) exist. The absorption strength was determined by calculating a customized parameter, namely, adsorption efficiency, which suggest that absorption ability, in descending order of magnitude, was I-, Br-, and Cl-. Moreover, Monte Carlo simulation was employed to look for the most stable adsorption configurations of halide ions onto Fe(110) surface. Our experimental findings were in accordance with the theoretical analysis.
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    Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms
    (ELSEVIER SCIENCE BV, 2017) Guo, Lei; Obot, Ime Bassey; Zheng, Xingwen; Shen, Xun; Qiang, Yujie; Kaya, Savas; Kaya, Cemal
    Steel is an important material in industry. Adding heterocyclic organic compounds have proved to be very efficient for steel protection. There exists an empirical rule that the general trend in the inhibition efficiencies of molecules containing heteroatoms is such that O
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    Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method
    (ROYAL SOC CHEMISTRY, 2017) Guo, Lei; Qi, Chengwei; Zheng, Xingwen; Zhang, Renhui; Shen, Xun; Kaya, Savas
    One of the effective methods developed to inhibit the corrosion of steel is the use of organic molecules as corrosion inhibitors. In particular, the design and synthesis of large size organic corrosion inhibitors draws more and more attention. Unfortunately, an atomic-level insight into the inhibition mechanism is still lacking, and regular density functional theory method is found to be inefficient in dealing with large inhibitor-metal adsorption systems. Given this background, in this work, density functional based tight binding (DFTB) approach was used to investigate the adsorption properties of three large size inhibitors (i.e., chalcone derivatives) on an iron surface. The molecular activity of free chalcone derivatives was studied by means of Frontier molecular orbital theory. The growth characteristics of alpha-Fe habits were observed using the "Morphology" software. Some adsorption parameters such as charge density difference, density of states, and changes of molecular orbital were described in detail. The present study is helpful to understand the anticorrosive mechanism of similar organic inhibitors and provides a feasible way to develop novel corrosion inhibitors.
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    Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation
    (ACADEMIC PRESS INC ELSEVIER SCIENCE, 2017) Guo, Lei; Kaya, Savas; Obot, Ime Bassey; Zheng, Xingwen; Qiang, Yujie
    The mutually corroborated density functional theory (DFT) and molecular dynamics (MD) simulation methodology were employed to evaluate the inhibition performance of three thiourea derivatives (Inhl, Inh2, and Inh3) on carbon steel corrosion. Experimental results have shown that the corrosion rate follows the order: Inh3 > Inh2 > Inhl. Quantum chemical descriptors such as the frontier orbital energies (E-Homo and E-Lumo), the energy gap between E-LUMO and E-Homo (Delta E), dipole moment (mu), and Fukui index have been calculated and discussed. Some significant factors such as solvent, temperature, and coverage have been considered when investigating the adsorption of aforementioned thiourea derivatives on Fe (1 1 0) surface. Our results provide important atomic/molecular insights into the anticorrosive mechanism of inhibitor molecules, which could help in understanding the organic-metal interface and designing more appropriate organic corrosion inhibitors. (C) 2017 Elsevier Inc. All rights reserved.