2018 - Sustainable Industrial Processing Summit & Exhibition
4-7 November 2018, Rio Othon Palace, Rio De Janeiro, Brazil
Seven Nobel Laureates have already confirmed their attendance: Prof. Dan Shechtman, Prof. Sir Fraser Stoddart, Prof. Andre Geim, Prof. Thomas Steitz, Prof. Ada Yonath, Prof. Kurt Wüthrich and Prof. Ferid Murad. More than 400 Abstracts Submitted from about 60 Countries.
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    DFT Insights into the Role of Relative Positions of Fe and N Dopants on the Structure and Properties of TiO2
    Sahar Ramin Gul1; Matiullah Khan2; Zeng Yi3; Bo Wu1; Athanasios G. Mamalis4;
    1MULTISCALE COMPUTATIONAL MATERIALS FACILITY, COLLEGE OF MATERIALS SCIENCE AND ENGINEERING, FUZHOU UNIVERSITY, Fuzhou, China; 2KOHAT UNIVERSITY OF SCIENCE AND TECHNOLOGY, Kohat, Pakistan; 3STATE KEY LABORATORY OF HIGH PERFORMANCE CERAMICS AND SUPERFINE MICROSTRUCTURE, SHANGHAI INSTITUTE OF CERAMICS, CHINESE ACADEMY OF SCIENCES, Shanghai, China; 4PC-NAE, DEMOKRITOS NATIONAL CENTER FOR SCIENTIFIC RESEARCH, Athens, Greece;
    PAPER: 32/Manufacturing/Regular (Oral)
    SCHEDULED: 16:20/Wed./Sao Conrado (50/2nd)



    ABSTRACT:
    The location and nature of doped elements strongly affect the structural, electronic, and optical properties of TiO<sub>2</sub>. To tailor the band structure and modify the photoelectrochemical properties of TiO<sub>2</sub>, a pair of dopants is selected. Fe and N atoms are inserted in the TiO<sub>2</sub> network at substitutional and interstitial sites with different relative distances. The main objective behind the different locations and sites of the doped elements is to banish the isolated unoccupied states from the forbidden region that normally annihilates the photogenerated carriers. Fe at the Ti site and N at the O site doped in the TiO<sub>2</sub> network separated at a distance of 7.805 Å provided a suitable configuration of dopant atoms in terms of geometry and band structure. Moreover, the optical properties showed a notable shift to the visible regime. Individual dopants either introduced isolated unoccupied states in the band gap or disturbed the fermi level and structural properties. Furthermore, the other co-doped configurations showed no remarkable band shift, as well as exhibiting a suitable band structure. Resultantly, comparing the band structure and optical properties, it is argued that Fe (at Ti) and N (at O) doped at a distance of 7.805 Å would strongly improve the photoelectrochemical properties of TiO<sub>2</sub>.

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