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Limited By:	Subject = Iron compounds;

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Displaying Results 1 - 3 of 3 on page 1 of 1

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First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3) (2015)

Sieffert, Nicolas; Kendrick, Thomas; Tiana, Davide; Morrison, Carole A.

First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3) (2015)

Sieffert, Nicolas; Kendrick, Thomas; Tiana, Davide; Morrison, Carole A.

Abstract:

We present a first principles static and dynamical study of the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3), with a view to arriving at an understanding of how the variation in the electronic properties of the metal sites and ligands can influence the dynamics of the resulting complexes. A broad range of behaviour was observed, encompassing stable classical minima (M = Os, L = NH3 and M = Ru, L = PH3) to stable eta(2)-H-2 non-classical minima (M = Fe, L = PF3 and M = Ru, L = PH3 or PF3), with the other structures exhibiting dynamical behaviour that spontaneously converted between the classical and non-classical states during the molecular dynamics simulations. The importance of a small L-axial-M-L-axial angle in stabilising the non-classical state is highlighted, as is a short eta(2)-H-2 center dot center dot center dot H-cis distance in non-classical complexes that spontaneously convert to the classical form. We also investigated the changes in t...

http://hdl.handle.net/10468/6413

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Sprayed tungsten-doped and undoped bismuth ferrite nanostructured films for reducing and oxidizing gas sensor applications (2018)

Waghmare, Shivaji D.; Jadhav, Vijaykumar V.; Shaikh, Shoyebmohamad F.; Mane, Rajaram S....

Sprayed tungsten-doped and undoped bismuth ferrite nanostructured films for reducing and oxidizing gas sensor applications (2018)

Waghmare, Shivaji D.; Jadhav, Vijaykumar V.; Shaikh, Shoyebmohamad F.; Mane, Rajaram S.; Rhee, Jae Hui; O'Dwyer, Colm

Abstract:

This work reports the chemical spray synthesis of bismuth ferrite (BiFeO3, abbreviated as BFO) and tungsten-doped bismuth ferrite (W-BiFeO3, abbreviated as BWFO) nanostructured films and their nitrogen dioxide (NO2) and hydrogen (H2) gas sensor applications. The influence of tungsten-doping on the structure, morphology, surface area, and the characteristics towards NO2 and H2 gas sensing of BFO has been studied and explored and also compared with pristine BFO. The W-doping in BFO, confirmed by X-ray diffraction, energy dispersive X-ray and Fourier-transform infrared spectroscopy measurements, is proposed to explain the relative improvement in gas sensing performance between BFO and BWFO nanostructured films. At dilute concentration (100 ppm) of NO2 and H2, BWFO displays an enhanced sensitivity over BFO, which is attributed to specific changes in the morphology, structure and surface area.

http://hdl.handle.net/10468/6571

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Supercritical fluid synthesis of magnetic hexagonal nanoplatelets of magnetite (2010)

Li, Zhonglai; Godsell, Jeffrey F.; O'Byrne, Justin P.; Petkov, Nikolay; Morris, Mi...

Supercritical fluid synthesis of magnetic hexagonal nanoplatelets of magnetite (2010)

Li, Zhonglai; Godsell, Jeffrey F.; O'Byrne, Justin P.; Petkov, Nikolay; Morris, Michael A.; Roy, Saibal; Holmes, Justin D.

Abstract:

A supercritical fluid technique was used to prepare hexagonal nanoplatelets of magnetite. Ferrocene was used as the Fe source, and sc-CO2 acted as both a solvent and oxygen source in the process. Powder X-ray diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy, and magnetic measurements were used to characterize the products. It was found that the morphology and structure of the product strongly depended on the reaction conditions.

http://hdl.handle.net/10468/6649

Displaying Results 1 - 3 of 3 on page 1 of 1

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