催化作用
密度泛函理论
吸附
Atom(片上系统)
空位缺陷
碳纳米管
化学
分子
电子转移
光化学
化学物理
材料科学
物理化学
纳米技术
计算化学
结晶学
有机化学
嵌入式系统
计算机科学
作者
Sajjad Ali,Tian Fu Liu,Zan Lian,Bo Li,Dang Sheng Su
摘要
molecule. The ER pathway is observed on Au/m-SWCNT, Au/SW-SWCNT and Au/SWCNT in which the Au/m-SWCNT has a smaller barrier. The comparison with a previous study (Lu et al., J. Phys. Chem. C, 2009, 113, 20156-20160.) indicates that the curvature effect of SWCNTs is important for the catalytic property of the supported single Au. Overall, Au/m-SWCNT is identified as the most active catalyst for CO oxidation compared to pristine SWCNT, SW-SWCNT and di-SWCNT. Our findings give a clear description on the relationship between the defects in the support and the catalytic properties of Au and open a new avenue to develop carbon nanomaterial-based single atom catalysts for application in environmental and energy related fields.
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