The acid-base properties of zeolites with group 5 transition metal framework sites are investigated, and a first step into the understanding of their acid/base and redox properties is undertaken using DFT reactivity descriptors. It is evidenced, using sodalite as model system, that zeolites with vanadium framework sites are more nucleophilic than zeolites with niobium and tantalum framework sit...

The search for high-temperature superconductors has been focused on compounds containing a large fraction of hydrogen, such as SiH4(H2)2, CaH6 and KH6. Through a systematic investigation of yttrium hydrides at different hydrogen contents using an structure prediction method based on the particle swarm optimization algorithm, we have predicted two new yttrium hydrides (YH4 andYH6), which are sta...

One of the research projects is concerned with the four-membered saturated inorganic ring system called cylcodiphosphazanes, which essen ally act as monoor bidentate ligands toward transi on metals. Deriva ves of cyclodiphosphazanes containing oxygen, sulphur, phosphorous or nitrogendonor-func onali es have shown versa le coordina on behaviour, resul ng in simple mononuclear to tri-, tetraor po...

Motivated by recent discovery of yttrium-based high-temperature ternary superconducting hydrides (e.g., CaYH$_{12}$, LaYH$_{12}$, and ScYH$_{6}$), we have employed evolutionary algorithm first-principles calculations to comprehensively examine the structural stability superconductivity YMgH$_{x}$ system at high pressure. The hydrogen content $x$ pressure are both important factors in these cand...

Global warming and environmental degradation have stimulated the drive towards capture of large point source carbon emissions reducing high energy intensity industrial processes. Mixed membranes infused with porosity silica sodalite are potential useful for pre-combustion CO2 capture. However, development quality mixed matrix is a challenge. In this study, (SSOD) polysulfone (PSF) were develope...

Introduction: Sharp et al. [1] determined that the δCl value of carbonaceous chondrites, mantle samples and crustal materials are all close to 0‰ (Fig. 1). There are some small but significant variations. For example, sodalite inclusions in CAIs from Allende are distinctly negative. These samples were measured with an ion probe, as opposed to gas source mass spectrometry, nevertheless they were...

The strong interest in the coherent generation and guiding of x rays is well known. Many papers have recently appeared treating different concepts of stimulated x-ray emissions, 1-3 and x-ray guiding in thin films was achieved. 4 Crystals were suggested as end reflectors to generate feedback.' Here we suggest a different type of cavity using zeolite crystals that would guide the emitted x-rays ...