默卡普顿德卡诺酸分子吸附和气体分子透到银表面的第一原则研究:对腐蚀保护的洞察力
Chung-Hyok Kim1, Chol Ryu2, Yong-Hak Ro1
1Institute of Electronic Materials, High-Tech and Development Centre, Kim Il Sung University PO Box 76 Pyongyang Democratic People's Republic of Korea.
RSC advances
|October 27, 2023
概括
11 - 墨氨基酸 (MUA) 有效地使银纳米电线电极对抗腐蚀. 计算分析显示了MUA的存在.
科学领域:
- 材料科学 材料科学 材料科学
- 表面化学 表面化学
- 计算化学计算化学
背景情况:
- 银纳米线 (NW) 网络对于透明电极至关重要.
- 腐蚀对Ag NW电极的长期稳定性构成重大挑战.
- 11 - 墨氨基酸 (MUA) 是一种潜在的被动化剂,但其机制尚不清楚.
研究的目的:
- 阐明在银表面上由MUA抑制腐蚀的机制.
- 在Ag表面研究MUA和常见的空气气体 (H2O,H2S,O2) 的吸附行为.
- 确定影响气体分子穿透到Ag上的MUA层的因素.
主要方法:
- 采用第一原理计算,对Ag{100}和Ag{111}表面的MUA吸附进行建模.
- 分析了吸附能量和结合配置.
- 计算了气体分子 (H2O,H2S,O2) 通过Ag上的MUA层透的激活障碍.
主要成果:
- 通过易斯酸相互作用,MUA强烈与Ag表面结合,形成稳定的Ag-S键.
- 吸附气体分子和MUA@Ag复合体之间存在着有吸引力的相互作用.
- 与O2相比,H2O和H2S通过MUA层的透受到显著阻碍,尽管O2的透也很困难.
结论:
- MUA的强度结合和气体透的高激活障碍证实了其在防止腐蚀方面的有效性.
- MUA形成了一种保护性单层,可以抑制腐蚀剂在Ag表面的扩散.
- 这些发现支持MUA作为Ag NW电极的可行的被动化剂,提高其耐用性.
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