DFT study of coadsorption of water and oxygen on galena (PbS) surface: An insight into the oxidation mechanism of galena
DFT study of coadsorption of water and oxygen on galena (PbS) surface: An insight into the oxidation mechanism of galena
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方铅矿 (PbS) 表面水和氧共吸附的 DFT 研究：深入了解方铅矿的氧化机制
DOI：
10.1016/j.apsusc.2017.05.199
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发表时间：
2017-10
影响因子：
6.7
通讯作者：
Li Yuqiong
中科院分区：
文献类型：
--
作者：
Chen Jianhua;Chen Ye;Long Xianhao;Li Yuqiong
方铅矿（PbS）的氧化在环境和地球化学过程中具有重要意义。方铅矿表面的疏水性阻碍了水的吸附，这涉及并决定了方铅矿的最终氧化产物。在这项工作中，DFT模拟了o2和H2O在疏水方铅矿表面的吸附。结果表明，分离得到的o2分子被解离并吸附在方铅矿表面的S原子上，分离得到的H2O分子与疏水方铅矿表面几乎没有相互作用。然而，H2O和o2分子在共吸附后都发生了解离，水分子解离成oh和H自由基，分别与表面S原子和吸附的o2分子反应形成双键自由基和过氧化氢。过氧化氢在表面铅原子上的进一步吸附产生铅羟基自由基。这项工作可以为方铅矿氧化机理提供微观认识。
Oxidation of galena (PbS) is of crucial importance in environmental and geochemical processes. Hydrophobic nature of galena surface hinders the adsorption of water, which involves and determines the finally oxidative product of galena. In this work, DFT simulations of the adsorption of O2and H2O on the hydrophobic galena surface have been performed. Results show that the isolated O2molecule is dissociated and adsorbed on the S atoms of galena surface, and the isolated H2O molecule hardly interacts with the hydrophobic galena surface. However, the dissociation of both H2O and O2molecules occur after coadsorption, and water molecule dissociates into Owand H radicals, which then react with surface S atom and adsorbed O2molecule to form Sdouble bondOwradical and hydrogen peroxide, respectively. Further adsorption of hydrogen peroxide on surface Pb atoms produces lead hydroxyl radicals. This work could provide microscopic insight into the mechanism of galena oxidation.
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影响因子：
3.1
作者：
G. Giudici;P. Ricci;P. Lattanzi;A. Anedda
通讯作者：
G. Giudici;P. Ricci;P. Lattanzi;A. Anedda
影响因子：
--
作者：
Sun Wei;Hu Yuehua;Qiu Guanzhou;Qin Wenqing
通讯作者：
Sun Wei;Hu Yuehua;Qiu Guanzhou;Qin Wenqing
影响因子：
3.9
作者：
B. Kim;R. Hayes;C. Prestidge;J. Ralston;R. Smart
通讯作者：
B. Kim;R. Hayes;C. Prestidge;J. Ralston;R. Smart
DOI：
10.1021/j100673a011
发表时间：
1971-02
期刊：
The Journal of Physical Chemistry
影响因子：
--
作者：
R. Woods
通讯作者：
R. Woods
DOI：
10.1021/jz300996c
发表时间：
2012-08
期刊：
The journal of physical chemistry letters
影响因子：
--
作者：
P. Sit;M. Cohen;A. Selloni
通讯作者：
P. Sit;M. Cohen;A. Selloni