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Removal of Heteroaromatic Sulfur Compounds by a Non-noble Metal Fe Single-atom Adsorbent
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作者 lüyanjun Wen Jie +4 位作者 Gong Qinmei Zhang lianhong li Airong Arshid Mahmood Ali Zhang Hui 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS 2022年第2期46-57,共12页
Sulfur-containing compounds(SCCs)must be removed from fuels before use.In this study,a novel non-noble metal Fe single-atom adsorbent(SA-Fe/CN)was synthesized using a core-shell strategy and applied for the adsorptive... Sulfur-containing compounds(SCCs)must be removed from fuels before use.In this study,a novel non-noble metal Fe single-atom adsorbent(SA-Fe/CN)was synthesized using a core-shell strategy and applied for the adsorptive removal of benzothiophene(BT)and dibenzothiophene(DBT).The adsorption isotherms,thermodynamics,kinetics,and adsorption-regeneration cycles of DBT and BT on SA-Fe/CN were studied.SA-Fe/CN exhibited a significant capacity to adsorb DBT,and the isothermal equilibrium was well described by the Langmuir isotherm.The Gibbs free energy values were negative(ΔG^(0)<0),indicating that the adsorption of DBT and BT was favored and spontaneous.The adsorption process conformed to the pseudo-second-order kinetic model with high R^(2) values(0.9994,0.9987).The adsorption capacity of SA-Fe/CN for DBT and BT reached 163.21 mg/g and 90.35 mg/g,respectively,due to the highly active sites of the single atom and electrostatic interaction with the sulfide.Therefore,SA-Fe/CN may be a promising adsorbent for SCC removal. 展开更多
关键词 single-atom adsorbent adsorptive desulfurization thermodynamics and kinetics heteroaromatic sulfur compounds
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WC涂层纳米划痕过程中摩擦学性能及演化特征的分子动力学研究
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作者 罗宏博 吕延军 +1 位作者 赵晓伟 张永芳 《稀有金属材料与工程》 SCIE EI CAS CSCD 北大核心 2023年第9期3037-3046,共10页
为研究纳米划擦过程中WC涂层纳米级摩擦演化特征,利用大型原子/分子大规模并行模拟器建立了不同条件(载荷、划痕深度、划痕速度)下的分子动力学模拟模型。结果表明:摩擦力和摩擦系数随着划痕深度的增加而增大;当压头划擦试样时,沿划痕... 为研究纳米划擦过程中WC涂层纳米级摩擦演化特征,利用大型原子/分子大规模并行模拟器建立了不同条件(载荷、划痕深度、划痕速度)下的分子动力学模拟模型。结果表明:摩擦力和摩擦系数随着划痕深度的增加而增大;当压头划擦试样时,沿划痕方向在压头前方及凹槽两侧的原子被挤压、剪切、堆积。瞬时摩擦曲线在初始阶段和稳定阶段表现出明显的摩擦学特征,摩擦过程中压头下方区域晶体出现错位、滑移、间隙或空位。随着划痕速度的增加,体系应变能超过原子间相互约束,原子突破约束,在划痕沟槽两侧堆积,堆积的表面形貌和外缘变得粗糙,亚表面晶体结构产生缺陷。本研究有助于在纳米尺度了解WC涂层摩擦过程的微观磨损机理。 展开更多
关键词 WC涂层 纳米划擦 分子动力学模拟 摩擦力 摩擦系数 形貌
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