Choi, Heechae Han, HyukSu Moon, Seong-, I Je, Minyeong Lee, Seungwoo Kwon, Jiseok Kim, Seungchul Lee, Kwang-Ryeol Ali, Ghulam Mathur, Sanjay Paik, Ungyu Qiao, Shi-Zhang Song, Taeseup 2024-01-19T12:33:11Z 2024-01-19T12:33:11Z 2022-01-10 2022-03 0363-907X https://pubs.kist.re.kr/handle/201004/115627 The roles of amorphous phases in photochemical water splitting of semiconductors are still in debate, as the effects of the amorphous phase are largely irregular even in a single material. We presumed that the photochemistry of crystal-amorphous mixed semiconductor systems would be governed by the interface characteristics, and conducted a systematic study to understand the origins of the largely varying photochemical reaction of semiconductors having an amorphous phase. First-principles calculations on crystalline anatase and amorphous TiO2 showed that the coexistence of crystalline and amorphous TiO2 and the exposure of the phase boundary are advantageous due to the accelerated charge separation by interface dipole moment and the parallelizable oxygen evolution reaction at the boundary. Our computation-based strategies were demonstrated in our experiments: only the TiO2 nanoparticle and nanotube having partial amorphization on surfaces have highly enhanced photocatalytic water splitting performances (approximately 700%) compared to the pristine and completely amorphized TiO2 systems. English WILEY Strategy to utilize amorphous phase of semiconductor toward excellent and reliable photochemical water splitting performance: Roles of interface dipole moment and reaction parallelization Article 10.1002/er.7333 1 INTERNATIONAL JOURNAL OF ENERGY RESEARCH, v.46, no.3, pp.3674 - 3685 INTERNATIONAL JOURNAL OF ENERGY RESEARCH 46 3 3674 3685 N scie scopus 000700805000001 2-s2.0-85115837312 Energy & Fuels Nuclear Science & Technology Energy & Fuels Nuclear Science & Technology Article GENERALIZED GRADIENT APPROXIMATION BLACK TIO2 INDUCED AMORPHIZATION ELECTRIC-FIELD PHOTOCATALYSIS FABRICATION ABSORPTION ACTIVATION DYNAMICS OXYGEN charge separation crystal-amorphous junction DFT photochemistry reaction parallelization