轨道能级差
杂原子
纳米团簇
化学
兴奋剂
Atom(片上系统)
价电子
价(化学)
结晶学
电子
光化学
材料科学
分子
有机化学
物理
量子力学
嵌入式系统
光电子学
计算机科学
戒指(化学)
作者
Xu Liu,Endong Wang,Meng Zhou,Yan Wan,Yuankun Zhang,Haoqi Liu,Yue Zhao,Jin Li,Yi Gao,Yan Zhu
标识
DOI:10.1002/anie.202207685
摘要
It is an obstacle to precisely manipulate a doped heteroatom into a desired position in a metal nanocluster. Herein, we overcome this difficulty to obtain Pt1 Au37 (SCH2 Pht Bu)24 and Pt2 Au36 (SCH2 Pht Bu)24 nanoclusters via controllably doping Pt atoms into the kernels of Au38 (SCH2 Pht Bu)24 . We reveal that asymmetrical doping of one Pt atom into either of the cores of Au38 (SCH2 Pht Bu)24 elevates the relative energy of the HOMO (highest occupied molecular orbital) accompanied by one valence electron loss of Pt1 Au37 (SCH2 Pht Bu)24 , compared to Au38 (SCH2 Pht Bu)24 with 14 electrons, while symmetrical doping of two Pt atoms into the cores of Au38 (SCH2 Pht Bu)24 narrows the HOMO-LUMO gap (LUMO: lowest unoccupied molecular orbital) of Pt2 Au36 (SCH2 Pht Bu)24 with two valence electrons less. Consequently, Pt1 Au37 (SCH2 Pht Bu)24 shows an electron-spin-induced high activity for CO2 electroreduction, whereas Pt2 Au36 (SCH2 Pht Bu)24 is least efficient and Au38 (SCH2 Pht Bu)24 has a decent performance.
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