Single Molecular Reaction of Water on a ZnO Surface
Single Molecular Reaction of Water on a ZnO Surface
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水在 ZnO 表面的单分子反应
DOI：
10.1021/acs.nanolett.1c03218
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发表时间：
2021
期刊：
影响因子：
10.8
通讯作者：
Xiang Shao
中科院分区：
文献类型：
--
作者：
Hong Shi;Hao Yuan;Yuniu Sun;Xinbo Ma;Zhe Li;D;an Zhou;Zhenyu Li;Xiang Shao
用低温扫描隧道显微镜结合密度泛函理论，在原子水平上研究了水分子在氧化锌(10 1̅0)表面的解离过程。从针尖施加的正脉冲向系统注入电子，破坏水与氧化锌表面之间的键，从而导致水分子的跳跃。负脉冲注入空穴，其中较低能量的脉冲分裂指向表面的自由O-H键，而较高能量的脉冲通过氢键分裂指向表面的第二个O-H键。此外，生成的质子和羟基物种通过不同的反应途径呈现出明显的带电状态，显示了它们对调整金属氧化物表面性质的独特影响。
The dissociation of a single water molecule on a ZnO(101̅0) surface has been investigated at the atomic level by low temperature STM manipulation combined with DFT calculations. The positive pulses applied from the tip inject electrons into the system and break the bonding between water and the ZnO surface, thus leading to the hopping of water molecules. Negative pulses inject holes wherein the lower energy ones split the free O–H bond pointing out of the surface whereas the higher energy ones split the second O–H bond that is directed to the surface through hydrogen bonding. Moreover, the yielded proton and hydroxyl species present distinctly charged status through different reaction pathways, manifesting their unique impacts on tailoring the surface properties of the metal oxide.