| 引用本文格式: Zhang Hao-Ming,Xu Zhu-Tian,Zhang Di,Peng Lin-Fa,Lai Xin-Min. High-throughput Calculation and Analysis of Surface Corrosion Resistance of Doped Stainless Steel for Bipolar Plates in Fuel Cell [J]. J. At. Mol. Phys., 2024, 41(3): 036004 (in Chinese) [张浩明,徐竹田,张頔,彭林法,来新民. 面向燃料电池双极板的不锈钢表相掺杂耐蚀性高通量计算与分析 [J]. 原子与分子物理学报, 2024, 41(3): 036004] |
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| 面向燃料电池双极板的不锈钢表相掺杂耐蚀性高通量计算与分析 |
| High-throughput Calculation and Analysis of Surface Corrosion Resistance of Doped Stainless Steel for Bipolar Plates in Fuel Cell |
| 摘要点击 90 全文点击 11 投稿时间：2022-09-03 修订日期：2022-09-19 |
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| DOI编号
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| 中文关键词
高通量计算，不锈钢，双极板，耐蚀性，第一性原理计算 |
| 英文关键词
High-throughput calculation, stainless steel, bipolar plate, corrosion resistance, first principle calculation |
| 基金项目
国家重点基础研究项目 |
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| 中文摘要
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| 通过基于密度泛函理论(DFT)的第一性原理高通量计算，筛选了可以提高不锈钢双极板钝化层在PEMFCs工作环境中的耐蚀性的掺杂元素. 基于Cr2O3的(101 ̅2)切面构建计算模型，对其进行了48种元素的掺杂替换，考虑228种掺杂构型并根据不同掺杂类型采用不同的吸附、空位计算方案，计算了每种掺杂元素对功函数、F的吸附能和Cr/O的空位形成能的影响. 计算结果显示，C、N、In、Ru对于不锈钢钝化层的各项耐蚀性参数提升效果较好；Au、Rh、Pt、Ir、Co、Ni也能较好地提升耐蚀性，但是存在成本高或者危害质子膜的问题；Ag、Cu、Sn、Ge可以抑制空位形成和F吸附，但会造成功函数下降；Zn可以提高功函数并抑制F吸附. 此外，对于电子态密度的计算表明，掺杂原子与Cr原子形成的稳定键合是耐蚀性参数提升的重要因素. |
| 英文摘要
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| Via high-throughput first principle calculations based on density functional theory (DFT), doping elements that can improve the corrosion resistance of stainless steel bipolar plates’ passivation layer in PEMFCs working environment were screened. Calculation models were constructed based on the (101 ̅2) facet of Cr2O3, and 48 elements were doped and 228 doping structures were considered. According to the doping structure and displacement energy, the doping elements were divided into 4 doping types, so that different adsorption and vacancy schemes were adopted. Then the effects of each doping element on the work function, F adsorption energy and Cr/O vacancy formation energy were calculated. The calculation result shows that C, N, In, and Ru can improve all the corrosion resistance parameters of the stainless steel passivation layer; Au, Rh, Pt, Ir, Co and Ni can also effectively improve the corrosion resistance, but there are problems such as price or harm to the proton membrane; Ag, Cu, Sn, and Ge can inhibit vacancy formation and F adsorption, but reduce the work function; Zn can improve the work function and inhibit F adsorption. In addition, the calculation of the electronic density of states shows that the stable bonding formed between the doping atom and the Cr atoms is an important factor for the improvement of the corrosion resistance parameters. |
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