The stability and electronic and photocatalytic properties of the ZnWO₄ (010) surface determined from first-principles and thermodynamic calculations

Abstract

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

The surface reconstruction induced enhancement of the oxygen evolution reaction on α-SnWO4 (010) based on a density functional theory study

“…This is due to the fact that the (010) facets of the a-SnWO 4 crystal have demonstrated notable photocatalytic water splitting ability in experiments. 15 Similar to previous findings [40][41][42] as well as our previous studies, 34,43,44 symmetrical layers terminated on both sides are used to cancel the macroscopic dipole moment perpendicular to the polar (010) surface of SnWO 4 (Fig. 1).…”

“…This behaviour has also been observed in the previous reports. 33,43,44,56 Specifically, this occupied surface state primarily consists of the hybridized O 2p and W 5d states (Fig. 7(b)).…”

Underlying Effects of Temperature and Pressure on the Concentration of Carriers and Intrinsic Defects in the Bi2MoO6 Photocatalyst: A Hybrid Density Functional Study

“…However, for O, which is in gas under standard conditions, that is normalΔ μ O false( T , p O 2 false) = μ O false( T , p O 2 false) − 1 2 E O 2 gas where E O 2 gas is the total energy of a free O 2 molecule. The ideal gas model is used to describe oxygen gas: ,− normalΔ μ O false( T , p O 2 false) = 1 2 false{ normalΔ G O 2 gas false( T , p 0 false) + k T ln false( p O 2 p 0 false) false} + δ μ O 0 δ μ O 0 = 1 y false( E M x O y bulk − x E M bulk − normalΔ H normalf , M x O y 0 false) − …”

Modification of the crystallographic parameters in a biomaterial employing a series of gamma radiation doses

“…The energy difference between the valence band (VB) and the conduction band (CB) can be predicted by utilizing Mulliken's theory as presented in eqn (24) and (25). 39 E CB = X − E e − 0.5 E bg E VB = E CB + E bg where E CB , E VB , X , E e , and E bg are the energy of the conduction band, the energy of the valence band, the electronegativity of the sample, the free energy of the electron (4.5 eV), and the optical band gap energy, respectively. The electronegativity of the hydroxyapatite considering the geometric mean is 5.89 as documented elsewhere.…”

“…The energy difference between the valence band (VB) and the conduction band (CB) can be predicted by utilizing Mulliken's theory as presented in eqn (24) and (25). 39 E CB = X − E e − 0.5E bg (24)…”