铜质文物在CO2 环境中的腐蚀行为及缓蚀剂研究

周浩, 尤世界, 王胜利

Corrosion Behavior and Corrosion Inhibitor for Copper Artifacts in CO2 Environment

ZHOU Hao, YOU Shijie, WANG Shengli

表2 基于DFT计算得到的BTA和CYS的量子化学和分子动力学参数

Table 2 Quantum chemical and molecular dynamics parameters derived for BTA and CYS molecules calculated with DFT method

Compound ELUMO / eV EHOMO / eV ΔE / eV BTA -0.045 -0.243 0.198 CYS -0.013 -0.241 0.228