Page 2 - Ab Initio News Today : Breaking News, Live Updates & Top Stories | Vimarsana

Density functional theory (DFT) calculations were employed to solve the electronic structure of aluminum (Al)-doped g-CN and further to evaluate its performance in hydrogen storage. Within our configurations, each 2 × 2 supercell of this two-dimensional material can accommodate four Al atoms, and there exist chemical bonding and partial charge transfer between pyridinic nitrogen (N) and Al atoms. The doped Al atom loses electrons and tends to be electronically positive; moreover, a local electronic field can be formed around itself, inducing the adsorbed H2 molecules to be polarized. The pola...

The emerging 2D g-C2N obtained increasingly more popularity in functional materials design, and its natural porosity can easily accommodate metal atoms, making itself more suitable for energy gases storage. In this study, we employed DFT computational studies to systematically solve the electronic structure of Li-doped g-C2N monolayer, and evaluate its performance in hydrogen storage. In our calculations, we found that each pore of g-C2N can adsorb at most three Li atoms that bind with pyridinic N atoms. We also noticed that considerable amount of charges were transferred from the adsorbed Li ...

The 136 apartments will be built in an area where five storey developments are normally allowed. Unlike previous plans, which were sent back to the drawing board by the Planning Authority Board in November 2020, the new development does not include a supermarket and office space, and is exclusively residential.  The number of apartments will increase from the previously proposed 113 to 136. The development will also include 327 parking spaces, up from the original 253. The project is no longer fronted by developer Jean Borg and is being directly developed by San Pawl Tat-Targa Investments Li...

Naxxar high-rise withdrawn, but new plans are in the offing Plans for an imposing 10-storey block in the car park of the former Naxxar trade fair grounds have been scrapped, after the developers withdrew the application 20 April 2021, 9:10am by James Debono MaltaToday is informed that the new application does not foresee the use of the Floor Area Ratio mechanism, which allows higher buildings double the height limited by the local plan if half the area is allocated for open spaces. During a November 2020 meeting, developer Jean Borg had warned that his group would either get a Tigné-style p...

Abstract CO capture is considered as one of the most ideal strategies for solving the environmental issues and against global warming. Recently, experimental evidence has suggested that aluminum double bond (dialumene) species can capture CO and further convert it into value-added products. However, the catalytic application of these species is still in its infancy. Both the dynamics mechanism of CO fixation and the detailed structures of catalytic intermediates are not well understood. In this work, we investigate the structure dependent resonance Raman (RR) signals for different reaction...