Qiu Mei, Li Yi, Zhang Yongfan
Department of Chemistry, College of Science, Jiangxi Agricultural University Nanchang Jiangxi 330045 China
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences 350002 Fuzhou Fujian 350002 China.
RSC Adv. 2020 Sep 1;10(54):32569-32580. doi: 10.1039/d0ra06319c.
The adsorption, activation and reduction of CO over Fe /Cu(100) ( = 1-9) surfaces were examined by density functional theory. The most stable structure of CO adsorption on the Fe /Cu(100) surface was realized. The electronic structure analysis showed that the doped Fe improved the adsorption, activation and reduction of CO on the pure Cu(100) surface. From the perspective of thermodynamics and kinetics, the Fe/Cu(100) surface acted as a potential catalyst to decompose CO into CO with a barrier of 32.8 kJ mol. Meanwhile, the first principle molecular dynamics (FPMD) analysis indicated that the decomposition of the C-O1 bond of CO on the Fe/Cu(100) surface was only observed from 350 K to 450 K under a CO partial pressure from 0 atm to 10 atm. Furthermore, the results of FPMD analysis revealed that CO would rather decompose than hydrogenate when CO and H co-adsorbed on the Fe/Cu(100) surface.
采用密度泛函理论研究了CO在Fe /Cu(100)（= 1 - 9）表面的吸附、活化和还原过程。实现了CO在Fe /Cu(100)表面吸附的最稳定结构。电子结构分析表明，掺杂的Fe提高了CO在纯Cu(100)表面的吸附、活化和还原能力。从热力学和动力学角度来看，Fe/Cu(100)表面可作为一种潜在的催化剂将CO分解为CO，其势垒为32.8 kJ/mol。同时，第一性原理分子动力学（FPMD）分析表明，在0 atm至10 atm的CO分压下，仅在350 K至450 K温度范围内观察到CO在Fe/Cu(100)表面的C - O1键分解。此外，FPMD分析结果表明，当CO和H共吸附在Fe/Cu(100)表面时，CO更倾向于分解而不是氢化。
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