Patra, Anindya SundarAnindya SundarPatraKao, Jui-ChengJui-ChengKaoChan, Shang-JuShang-JuChanChou, Po-JungPo-JungChouJYH PIN CHOULo, Yu-ChiehYu-ChiehLoHuang, Michael H.Michael H.Huang2024-09-182024-09-182022https://www.scopus.com/record/display.uri?eid=2-s2.0-85127505577&origin=resultslisthttps://scholars.lib.ntu.edu.tw/handle/123456789/721363Since the exciting discovery that binding of 4-ethynylaniline on inert Cu2O cubes makes the functionalized cubes highly photocatalytically active toward methyl orange (MO) degradation, binding of 2-ethynyl-6-methoxynaphthalene (2E-6MN) molecules was found to produce a similar effect to activate Cu2O cubes. A moderate activity enhancement was observed for the functionalized Cu2O rhombic dodecahedra, while the activity of octahedra only improves slightly. Thus, the degree of photocatalytic activity enhancement is highly facet-dependent. Electron, hole, and radical scavenger tests confirm the photocatalysis results. Electrochemical impedance measurements also show a reduced charge transfer resistance after 2E-6MN modification for cubes and rhombic dodecahedra. Moreover, density functional theory (DFT) calculations have revealed the emergence of narrow bands within the band gaps of Cu2O{100} and {110} surfaces, but not on the {111} surface. Charge density distribution analysis is also insightful to understand the pronounced photocatalytic activity of the modified Cu2O cubes. Surface functionalization with conjugated molecules represents a new strategy to activate or enhance photoinduced charge transfer of semiconductor materials. © 2022 Royal Society of Chemistry. All rights reserved.journal article10.1039/d1tc05278k2-s2.0-85127505577