A DFT study on the enthalpies of thermite reactions and enthalpies of formation of metal composite oxide

Zhang, Yu-ying; Wang, Meng-jie; Chang, Chun‐Ran; Xu, Kailai; Ma, Hua; Zhao, Fengqi

doi:10.1016/j.chemphys.2018.04.004

Cited by 19 publications

(2 citation statements)

References 25 publications

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“…All simulations were conducted using Dmol3 module implemented in Materials Studio 6.0 software package from Accelrys Inc. The Perdew–Wang functional within the framework of local density approximation (LDA‐PWC) exchange‐correlation functional combination of basis set DNP was used for all simulations 23 . The simulation model as shown in Figure 2 consisted of 9 × 9 × 5 Fe (1 1 0) supercell and one FH molecule.…”

Section: Methodsmentioning

confidence: 99%

Expired flunarizine hydrochloride as corrosion inhibitors for Q235 steel in hydrochloric acid medium: Experimental and computational investigation

Lin¹,

Zhang

Huang

et al. 2023

Surface & Interface Analysis

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The corrosion of carbon steel is always a very serious issue, and the addition of corrosion inhibitors is an effective approach to prohibiting the corrosion of carbon steel. Because expired drugs are environmentally friendly, green, and non‐toxic; thus, this work provides a new idea for the treatment of expired drugs. The expired flunarizine hydrochloride (FH) is used as corrosion inhibitors for Q235 steel, investigating the corrosion inhibition efficiency of expired FH with different concentrations for carbon steel and illustrating the corrosion inhibition mechanism. Electrochemical impedance and Tafel curves are used to investigate the corrosion inhibition of carbon steel under 1 M HCl solution with different concentrations of the expired FH, and the corrosion efficiency is calculated according to the immersion tests, and the corrosion inhibition efficiency is more than 88.5%. Scanning electron microscopy (SEM), Fourier transform infrared spectrometer (FTIR), and Raman spectroscopy strongly support the results of the electrochemical experiment. Besides, the simulation results also provide the strong supports for the experimental results.

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Section: Methodsmentioning

confidence: 99%

Expired flunarizine hydrochloride as corrosion inhibitors for Q235 steel in hydrochloric acid medium: Experimental and computational investigation

Lin¹,

Zhang

Huang

et al. 2023

Surface & Interface Analysis

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show abstract

“…In this respect, modelling, ranging from atomic to macroscale methodologies, is a useful tool to probe specific, if not the overall, aspects of the complex heterogeneous combustion that are still not fully understood. At the atomic scale, simulations that are governed by molecular dynamics and/or density functional theory (DFT) are mostly limited to a scope of basic mechanisms and early stages of initiation of the reaction due to limitations in system size and the long calculation time required for these types of simulated experiments [40][41][42][43][44]. At the other extreme, analytical models of macroscale systems are generally using rudimentary approximations of the chemical fundamentals governing the reaction of thermite materials [45][46][47][48].…”

Section: Introductionmentioning

confidence: 99%

A Benchmark Study of Burning Rate of Selected Thermites through an Original Gasless Theoretical Model

Brotman¹,

Rouhani²,

Charlot³

et al. 2021

Applied Sciences

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This paper describes a kinetic model dedicated to thermite nanopowder combustion, in which core equations are based on condensed phase mechanisms only. We explore all combinations of fuels/oxidizers, namely Al, Zr, B/CuO, Fe2O3, WO3, and Pb3O4, with 60 % of the theoretical maximum density packing, at which condensed phase mechanisms govern the reaction. Aluminothermites offer the best performances, with initiation delays in the range of a few tens of microseconds, and faster burn rates (60 cm s−1 for CuO). B and Zr based thermites are primarily limited by diffusion characteristics in their oxides that are more stringent than the common Al2O3 barrier layer. Combination of a poor thermal conductivity and efficient oxygen diffusion towards the fuel allows rapid initiation, while thermal conductivity is essential to increase the burn rate, as evidenced from iron oxide giving the fastest burn rates of all B- and Zr-based thermites (16 and 32 cm·s−1, respectively) despite poor mass transport properties in the condensed phase; almost at the level of Al/CuO (41 versus 61 cm·s−1). Finally, formulations of the effective thermal conduction coefficient are provided, from pure bulk, to nanoparticular structured material, giving light to the effects of the microstructure and its size distribution on thermite performances.

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Re‐Looking into the Active Moieties of Metal X‐ides (X‐ = Phosph‐, Sulf‐, Nitr‐, and Carb‐) Toward Oxygen Evolution Reaction

Luo

Qian

Xing

et al. 2021

Adv Funct Materials

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Non‐precious metal‐based catalysts for oxygen evolution reaction (OER) have been extensively studied, among which the transition metal X‐ides (including phosph‐ides, sulf‐ides, nitr‐ides, and carb‐ides) materials are emerging as promising candidates to replace the benchmark Ir/Ru‐based materials in alkaline media. However, it is controversial whether the metal Xides host the real active sites since these metal Xides are thermodynamically unstable under a harsh OER environment—it has been reported that the initial metal Xides can be electrochemically oxidized and transformed into corresponding oxides and (oxy)hydroxides. Therefore, the metal Xides are argued as “pre‐catalysts”; the electrochemically formed oxides and (oxy)hydroxides are believed as the real active moieties for OER. Herein, the recent advances in understanding the transformation behavior of metal Xides during OER are re‐looked; importantly, hypotheses are provided to understand why the electrochemically formed oxides and (oxy)hydroxides catalysts derived from metal Xides are superior for OER to the as‐prepared metal oxides and (oxy)hydroxides catalysts.

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A DFT study on the enthalpies of thermite reactions and enthalpies of formation of metal composite oxide

Cited by 19 publications

References 25 publications

Expired flunarizine hydrochloride as corrosion inhibitors for Q235 steel in hydrochloric acid medium: Experimental and computational investigation

Expired flunarizine hydrochloride as corrosion inhibitors for Q235 steel in hydrochloric acid medium: Experimental and computational investigation

A Benchmark Study of Burning Rate of Selected Thermites through an Original Gasless Theoretical Model

Re‐Looking into the Active Moieties of Metal X‐ides (X‐ = Phosph‐, Sulf‐, Nitr‐, and Carb‐) Toward Oxygen Evolution Reaction

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