揭示CO吸附行为及其对ZrCo表面的毒性影响
Yuejing Lan1,2, Ru Tang2, Rongxing Ye2
1College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, Chengdu, 610059, China. lifei17@cdut.edu.cn.
Physical chemistry chemical physics : PCCP
|March 11, 2024
概括
在ZrCo表面吸附一氧化碳 (CO) 阻碍了的储存. 理论计算显示了CO的存在.
科学领域:
- 材料科学 材料科学 材料科学
- 表面科学是一门学科.
- 计算化学计算化学
背景情况:
- ZrCo合金对存有很大的希望.
- 一氧化碳 (CO) 污染是一个重大挑战,限制了合金的性能.
- 了解CO吸附对于改善合金稳定性和应用至关重要.
研究的目的:
- 为了阐明CO在ZrCo表面上的吸附行为和中毒效应.
- 为了研究CO对ZrCo.Co的电子结构和吸附特性的影响.
- 为设计耐碳的基于ZrCo的材料提供见解.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 分析电子结构,电荷分布和结合特性.
- 原子热力学用于评估温度和压力对二氧化碳覆盖的影响.
主要成果:
- 在Co-Co桥站点上,CO优先吸附在倾斜的配置中.
- 吸附能量随着覆盖范围的增加而增加,在n_CO = 11时达到和.
- 一个相位图表明,在真空环境下,在环境温度下,n_CO = 6的稳定CO覆盖率.
- 二氧化碳吸附导致电荷再分配和d频段中心向下移动,影响吸附.
结论:
- 在ZrCo表面的CO吸附遵循电子捐赠和反捐赠机制.
- 预吸收的二氧化碳显著改变了表面特性,影响了分离.
- 这些发现为开发具有对CO中毒增强抵抗力的ZrCo合金提供了指导.
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