Acta Phys. -Chim. Sin. ›› 2017, Vol. 33 ›› Issue (5): 941-948.doi: 10.3866/PKU.WHXB201702085

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First-Principles Study on the Electronic and Photocatalytic Properties of Ag3XO4 (X = P, As, V)

Jiao LI1,2,*(),Zhong CHEN2   

  1. 1 School of Materials Science and Engineering, Shandong University of Technology, Zibo 255049, Shandong Province, P. R. China
    2 School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798
  • Received:2016-12-05 Published:2017-04-20
  • Contact: Jiao LI
  • Supported by:
    the College Technology Development Project of Shandong Province, China(J15LA08)


In this study, the electronic structures and photocatalytic properties of Ag3XO4 (X = P, As, V) were investigated using the first principles based on the density functional theory. In comparison to Ag3PO4, Ag3VO4 shows better photocatalytic stability, mainly due to the enhanced Ag―O bonds and improved Ag ion stability, but poorer photocatalytic activity in the visible light region mainly due to the presence of d orbital character at the conduction band minimum (CBM) and lower valence band maximum (VBM) potentials (2.335 V, vs NHE). Ag3AsO4 shows photocatalytic activity superior to Ag3PO4, which may be attributed to the following reasons: (1) the highly dispersive band structure of the CBM resulting fromAg s-Ag s hybridization, (2) a smaller band gap of 1.91 eV, (3) the broader absorption range and higher absorption capacity of visible light. Moreover, our theoretical results demonstrate that though Ag3XO4 (X = P, As, V) species act as indirect band gap photocatalytic semiconductors, only Ag3VO4 is a potential candidate for the photocatalytic hydrogen generation from water. The calculated results mentioned above are in good agreement with experimental results.

Key words: First principles calculations, Ag3XO4 (X = P, As, V), Band structure, Density of states, Photocatalytic property