Choi, Heechae Moon, Seong-, I Song, Teaseup Kim, Seungchul 2024-01-19T22:02:48Z 2024-01-19T22:02:48Z 2021-09-03 2018-08-14 1463-9076 https://pubs.kist.re.kr/handle/201004/121038 Black anatase TiO2 has surprisingly enhanced solar energy harvesting efficiency and electrical conductivity, which makes it a promising material in a wide range of energy and environmental applications. Several experimental and theoretical studies have successfully revealed the mechanisms of band gap reduction by surface hydrogenation of anatase TiO2. However, recent experimental evidence suggests the existence of bulk point defects that yield infrared (approximate to 1.0 eV) photoabsorption and high conductivity of black anatase TiO2. In the current study, using a combination of ab initio molecular dynamics simulations and electronic structure calculations, we successfully explain the physical properties, metallicity, and infrared/microwave absorption (i.e., black color) of highly reduced anatase TiO2 crystal in a hydrogenated state with a newly found pair defect (Ti-i-V-O)(4+). Hydrogen atoms in the bulk are unnecessary to understand the observed properties. English ROYAL SOC CHEMISTRY LITHIUM ION BATTERIES HYBRID SUPERCAPACITOR ANODE PHOTOCATALYSIS NANOCRYSTALS GENERATION CATHODE OXIDE Hydrogen-free defects in hydrogenated black TiO2 Article 10.1039/c8cp02467g 1 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.20, no.30, pp.19871 - 19876 PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 30 19871 19876 scie scopus 000441583300012 2-s2.0-85051128778 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article LITHIUM ION BATTERIES HYBRID SUPERCAPACITOR ANODE PHOTOCATALYSIS NANOCRYSTALS GENERATION CATHODE OXIDE Black TiO2 DFT intrinsic defect reducing condition photocatalyst