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Oxidation mechanism of chalcopyrite revealed by X-ray photoelectron spectroscopy and first principles studies

机译：X射线光电子能谱揭示黄铜矿的氧化机理及第一性原理研究

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摘要

X-ray photoelectron spectroscopic (XPS) studies revealed that the iron site on the chalcopyrite (CuFeS2) surface was preferably oxidized to the Cu site when exposed to an oxidizing environment. Extensive density functional theory calculations were performed to investigate the surface structure of chalcopyrite and its reaction with both molecular oxygen (O-2) and water. The adsorption and dissociation of a single O-2 molecule, a single H2O molecule, as well as both molecules at the Fe and Cu sites on the CuFeS2 (001) surface were studied. Consistent with our experimental observation, the Fe site was found to be preferred for the adsorption and dissociation of O2 due to its lower energy barrier and greater exothermicity. The dissociation of H2O on the CuFeS2 (001) surface by itself was found to be unfavorable both thermodynamically and kinetically. However, the surface formed upon O-2 dissociation was predicted to be much more reactive with H2O, which was attributed to favorable hydrogen transfer to the O site formed upon O-2 dissociation to hydrogen transfer to the S site due to the much weaker S-H bond than the O-H bond. (C) 2017 Elsevier B.V. All rights reserved.
机译：X射线光电子能谱（XPS）研究表明，黄铜矿（CuFeS2）表面上的铁位点在暴露于氧化环境时优选被氧化为Cu位点。进行了广泛的密度泛函理论计算，以研究黄铜矿的表面结构及其与分子氧（O-2）和水的反应。研究了单个O-2分子，单个H2O分子以及CuFeS2（001）表面Fe和Cu位的两个分子的吸附和解离。与我们的实验观察一致，发现Fe位置因其较低的能垒和较高的放热性而被优选用于O2的吸附和解离。已发现H2O在CuFeS2（001）表面上的离解在热力学和动力学上均不利。然而，据预测，在O-2分解时形成的表面与H2O的反应性更高，这归因于由于氢的弱得多而使O-2分解时形成的O位置有利于氢转移而向S位置转移了氢。键比OH键。 （C）2017 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2018年第ptaa期|233-241|共9页
  • 作者

    Xiong Xiaolu; Hua Xiaoming; Zheng Yongfei; Lu Xionggang; Li Shenggang; Cheng Hongwei; Xu Qian;

  • 作者单位

    Shanghai Univ, State Key Lab Adv Special Steel & Ferromet, Shanghai 200072, Peoples R China|Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China;

    Northeastern Univ, Sch Met, Shenyang 110004, Liaoning, Peoples R China;

    Shanghai Univ, State Key Lab Adv Special Steel & Ferromet, Shanghai 200072, Peoples R China|Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China;

    Shanghai Univ, State Key Lab Adv Special Steel & Ferromet, Shanghai 200072, Peoples R China|Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China;

    Chinese Acad Sci, Shanghai Adv Res Inst, CAS Key Lab Low Carbon Convers Sci & Engn, 100 Haike Rd, Shanghai 201210, Peoples R China;

    Shanghai Univ, State Key Lab Adv Special Steel & Ferromet, Shanghai 200072, Peoples R China|Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China;

    Shanghai Univ, State Key Lab Adv Special Steel & Ferromet, Shanghai 200072, Peoples R China|Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China|Northeastern Univ, Sch Met, Shenyang 110004, Liaoning, Peoples R China;

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  • 正文语种 eng
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  • 关键词

    Oxidation mechanism; Density functional theory; Thermodynamics; Energy barrier;

    机译：氧化机理密度泛函热力学势垒;

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