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

Abstract

The MnMoO 4 is an environmentally friendly semiconductor material widely employed in technological devices. This material can be obtained on three different polymorphs, and although such phases were reported decades ago, some obscurity over their structure and properties is still perceived. Thus, this work provides a comprehensive DFT investigation of the α, β, and ω phases of MnMoO 4, analyzing their crystalline structure, stability, and electronic and magnetic properties. The results show that all phases of MnMoO 4 are stable at room conditions connected by pressure application or long-time high-temperature treatment. The MnMoO 4 phases are G-type antiferromagnetic with semiconductor bandgap and have enormous potential to develop magnetic, optical, and electronic devices and photocatalytic-based processes. The results also evidence potential antiviral and antibacterial activities of the three MnMoO 4 polymorphs. Graphical abstract Supplementary Information The online version contains supplementary material available at 10.1007/s10853-022-07277-7.

Microwave-Assisted Synthesis of Flower-like MnMoO4 Nanostructures and Their Photocatalytic Performance

“…The surface hydroxyl O-H bond vibration is shown by a wid band seen at 3436 cm −1 . The H-O-H distortion mode of the surface hydroxyl assembly represented by the band at 1637 cm −1 [34]. Peaks of MnMoO4 are seen at around 864 an 910 cm −1 , which corresponded to the stretching and bending vibration of Mo=O and Mo O-Mo, respectively.…”

Site‐Preferences in the Mixed‐Valent Series FeMo1−nVnO4: Controlling the Formation of the α‐Polymorph and the Charge Localization

“…Transition metal molybdates are attractive for environmentally friendly applications in catalysis, electrochemical processes, high‐performance supercapacitors, or pressure sensors. In particular AMoO 4 (A = Mn, Fe, Co, and Ni) are in the focus of current research activities [1–8] . Aspects like structural transitions, particle size, composites, and mobility of charge carriers are thus of wide interest.…”

“…In particular AMoO 4 (A = Mn, Fe, Co, and Ni) are in the focus of current research activities. [1][2][3][4][5][6][7][8] Aspects like structural transitions, particle size, composites, and mobility of charge carriers are thus of wide interest. Here we concentrate on the structureproperty relationships of an iron mixed-valent series, Fe-Mo 1À n V n O 4 .…”