2022
DOI: 10.1039/d1tc05278k
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Photocatalytic activity enhancement of Cu2O cubes functionalized with 2-ethynyl-6-methoxynaphthalene through band structure modulation

Abstract: Since the exciting discovery that binding of 4-ethynylaniline on the inert Cu2O cubes makes the functionalized cubes highly photocatalytically active toward methyl orange (MO) degradation, binding of 2-ethynyl-6-methoxynaphthalene (2E-6MN) molecules...

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Cited by 25 publications
(47 citation statements)
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“…Molecular functionalization should tune the surface band structure of Cu 2 O to change its photocatalytic activity. 30,31 The adsorption structural configurations are presented in Fig. S9 (ESI †).…”
Section: Dft Calculationsmentioning
confidence: 99%
See 1 more Smart Citation
“…Molecular functionalization should tune the surface band structure of Cu 2 O to change its photocatalytic activity. 30,31 The adsorption structural configurations are presented in Fig. S9 (ESI †).…”
Section: Dft Calculationsmentioning
confidence: 99%
“…The band structures and the corresponding DOS plots without the surface decoration are consistent with the previous works. 30,31,[41][42][43][44] One 4-NA-induced band at a position of 0.39 eV above the Fermi level can be found for the decorated Cu 2 O{100} surface. The partial density of states (pDOS) of the 4-NA molecule also shows the corresponding feature peak.…”
Section: Dft Calculationsmentioning
confidence: 99%
“…Moreover, recent Cu 2 O functionalization with 2‐ethynyl‐6‐methoxynaphthalene (2E‐6MN) molecules also turns the inert cubes to become more photocatalytically active than octahedra, and the molecule‐derived bands appear within the Cu 2 O band gap. [ 57 ] The results show molecular functionalization can greatly tune the Cu 2 O surface band structure, turning inert cubes to possess high photocatalytic activity. Thus, Cu 2 O is not limited to the three basic surfaces, but there can be many different surface properties through diverse molecular modifications.…”
Section: Facet‐ and Interfacial Plane‐related Photocatalytic Activitymentioning
confidence: 99%
“…[21][22][23] The thin surface layer is likely not speculative or simply derived from DFT calculations, as X-ray diffraction (XRD) analyses of polyhedral Cu 2 O and SrTiO 3 crystals yield notable peak shifts with particle shapes. [24][25][26] High-resolution transmission electron microscopy analysis on SrTiO 3 crystals also reveals slight positional shifts in the surface plane atoms. 5 Utilizing the electrical facet effects, current rectification can be achieved through different surface plane or heterojunction combinations of Cu 2 O crystal-Si wafer.…”
Section: Introductionmentioning
confidence: 98%