Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag₃PO₄: an in-depth theoretical investigation

Abstract

Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes has attracted remarkable interest from scientists around the world.

Sonochemical synthesis of ZnCo2O4/Ag3PO4 heterojunction photocatalysts for the degradation of organic pollutants and pathogens: a combined experimental and computational study

“…5c) as well as with the value of 2.36 eV of Yi et al 57 and the 2.37 eV value recently reported by Lu et al 58 at 1 GPa of pressure. Our value is also very close to the 2.38 eV value from PBE+U planewave calculations of Lipsky et al 49 The PBE band structure (Fig. S1a, ESI †) shows indirect and direct band gaps of 0.21 eV and 0.33 eV, respectively, located at the same k-point positions as our hybrid DFT calculations but significantly underestimated relative to our experimental and HSE06 values.…”

“…To investigate the possible impact of the geometry on the electronic band structure, we optimized without any constraint the unit cell and internal coordinates of the Ag 3 PO 4 crystal at its experimental coordinates. Long-range van der Waals interactions were included as recommended by Lipsky et al 49 via Grimme's-D3 semiempirical method with Becke-Jonson damping. 50,51 The relaxed geometry is found to be in excellent agreement with the initial experimental structure.…”

Unraveling the MnMoO4 polymorphism: a comprehensive DFT investigation of α, β, and ω phases

“…To better describe the photocatalytic potential of materials and also estimate their antiviral and bactericide effects, the band edge potential of MnMoO 4 polymorphs was predicted using a well-known set of equations [ 83 , 84 ] which takes into account the calculated Mulliken electronegativity for MnMoO 4 ( χ = 5.94 eV) and the hydrogen electrode potential (NHE = 4.5 eV). The reliability of such methodology has been evidenced previously [ 83 , 85 , 86 ]. The results (Fig.…”

Bioactive Ag3PO4/Polypropylene Composites for Inactivation of SARS-CoV-2 and Other Important Public Health Pathogens

“… 69 − 74 The ability to generate ROS has been explored by analyzing the adsorption processes of H 2 O and O 2 molecules on the AP (110) surface. This surface has been selected because several experimental 75 − 79 and theoretical studies 80 report that this surface is responsible for the high catalytic activity of AP.…”

“…These free radicals and reactive species are capable of killing microorganisms by the oxidation and breaking of cellular constituents and membranes of bacteria, fungi, and viruses. − The ability to generate ROS has been explored by analyzing the adsorption processes of H 2 O and O 2 molecules on the AP (110) surface. This surface has been selected because several experimental − and theoretical studies report that this surface is responsible for the high catalytic activity of AP.…”