氮、氟元素掺杂后Fe2O3光催化活性的改进.docVIP

  Improved Photocatalytic Performence for F, and N Doped Fe2O3# 5 10 15 20 25 30 35 40 WEN Xiaohong, MENG Xiangying* (Colledge of Sciences, Northeastern University, Shenyang, China, 110819) Abstract: To improve photocatalytic activity of hematite, the electronic structures of F, and N doped hematite were studied via the first-principles band calculations with GGA+U methods. By analyzing the band structures of pure and doped hematite, we show that the significant acceptor levels are induced by N dopants, whereas F dopants create shallow donor levels and Fermi energy enter the conduction bands. Our findings propose that p-type dopant N is in favor of realizing the expectation of producing hydrogen in the visible-light photoelectrochemical (PEC) water splitting without voltage bias, and n-type dopant F is helpful to solve the problem of recombination of photo-produced electron-hole pairs The results of our calculation should be applicable to the improvement of photocatalytic performances of hematite. Key words: condensed matter physics; photocatalytic; hematite 0 Introduction The efficient utilization of solar energy is one of the major goals of modern science and engineering[1, 2]. Because of its low cost, photocatalytic stability, nontoxicity, and a desired property of a narrow indirect band gap of approximately 2.1 eV (which in principle extends the accessibility to the amount of useful solar energy to ~40%) [3], hematite (α-Fe2O3) has been paid increasing attention in the last couple of years for its sustainable and carbon neutral storage of solar energy by the photoelectrochemical (PEC) splitting of water into hydrogen and oxygen [4-6]. Although n-type hematite exhibits potentially good photocatalytic performance, it suffers from a ultrafast recombination of the photogenerated carriers (time constants on the order of 10 ps) [7]. In addition, the conduction band edge is below that of the H+/H2 redox potential, therefore, spontaneous water splitting under visib