Characterizing armchaired and zigzagged phases: Antimony on oxide layer of Cu(110)

Zhong, Yu; Huang, Min; Huang, Guangqing; Lu, Shuangzan; Guo, Qinmin; Yu, Yongle

doi:10.1016/j.vacuum.2020.110036

Cited by 4 publications

(2 citation statements)

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“…The photocatalytic hydrogen evolution reaction (HER) can produce H 2 and O 2 through the decomposition of water. − Especially, hydrogen generation from water splitting HER driven by semiconductors and solar light is a practical way to develop clean energy. ,− However, identifying an efficient semiconductor for HER is not a trivial task because the valence band maximum (VBM) and conduction band minimum (CBM), band gap, as well as optical absorption of the semiconductor photocatalyst must match the requirement of HER. Therefore, much attention has been paid to find novel photocatalysts, including bulk, 2D, and 1D structures. ,, There have been investigations on the 2D antimonene monolayer, , and experimental preparation for the monolayer is successfully realized. , The antimonene nanoribbon has also been successfully prepared experimentally …”

Section: Introductionmentioning

confidence: 99%

“…35,36 The antimonene nanoribbon has also been successfully prepared experimentally. 37 In the present work, two types of structures cut along with the zigzag and armchair directions of the antimonene rectangular supercell of 3 × 3 × 1 and passivated by halogen atoms are constructed and are denoted by aSbNR_X and zSbNRs_X (X = F, Cl, Br, and I), respectively. The hydrogen atom-passivated structures (aSbNR_H and zSbNRs_H) are also considered as a contrast to examine the edge passivation effect.…”

Section: Introductionmentioning

confidence: 99%

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Halogen Edge-Passivated Antimonene Nanoribbons for Photocatalytic Hydrogen Evolution Reaction with High Solar-to-Hydrogen Conversion

Liu

Yang

2021

J. Phys. Chem. C

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The photocatalytic hydrogen evolution reaction (HER) by the antimonene nanoribbon with the halogen edge passivation is investigated with the first-principles density functional theory calculations. Both the armchair and zigzag structures (represented by aSbNR_X/zSbNR_X; X = F, Cl, Br, and I) are fully relaxed, and the stability is confirmed by the ab initio molecular dynamics. The electronic and optical properties, together with the carrier mobility, the solar-to-hydrogen energy conversion efficiency (ηSTH), and the Gibbs free energy, are determined to examine the photocatalytic performance. The results demonstrate that both the valence band maximums and conduction band minimums of aSbNR_X and zSbNR_F match the redox potentials of the water-splitting HER for the hydrogen generation, although the valence band maximums of zSbNR_Cl/Br/I are out of the condition. The nanoribbons with hydrogen edge passivation have also been investigated as a contrast to confirm the effect of the halogen edge passivation on the electronic properties of the antimonene nanoribbons. The results demonstrate that all the considered antimonene nanoribbons possess apparent optical absorptions in the visible and ultraviolet light regions. The obvious tuning effect of the strain engineering on band edges and band gaps is also observed. Under the tensile strain larger than 4%, all the present antimonene nanoribbons can satisfy the redox potentials for the water-splitting HER. Remarkably, the tensile strain can promote ηSTH, and the maximum value can reach the theoretical limit of 17.51% under the tensile strain of 12%. The change of the Gibbs free energy for HER is approximately 0.65 eV. These results indicate that the newfound nanoribbons can be preferable candidates for the solar light photocatalytic water splitting for hydrogen production.

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