P-block tin single atom catalyst for improved electrochemistry in lithium-sulfur battery: a theoretical and experimental study

Main group metals are routinely considered as catalytically inactive hence never employed for optimizing the lithium-sulfur electrochemistry. Herein, density function theory calculations reveal that atomically dispersed tin on nitrogen doped...

Recent advances in the Carbon–Phosphorus (C–P) bond formation from unsaturated compounds by s- and p-block metals

Researchers around the globe have witnessed several breakthroughs in s- and p-block metal chemistry. Over the past few years, several applications in catalysis associated with these main group metals have...

Factors controlling oxophilicity and carbophilicity of transition metals and main group metals

Adsorption energies and formation energies across both transition metals and main group metals can be predicted with a linear model that includes metal s-adsorbate interactions, metal d-adsorbate interactions, and ionic interactions.

Pentamethyl- and 1,2,4-tri(tert-butyl)cyclopentadienyl containing p-block complexes – differences and similarities

The sterically encumbered cyclopentadienyl ligand 1,2,4-(Me3C)3C5H2 (Cp′′′) effectively stabilizes the main group metals of Al, Ga, In, Ge and Sn with σ- or π-bonds.

Catalytic C–H to C–M (M = Al, Mg) bond transformations with heterometallic complexes

This highlight focuses on recent efforts to establish catalytic methods for C–H functionalisation with main group metals (M = Al, Mg).

Interstitial vs. Substitutional Metal Insertion in V2O5 as Post-Lithium Ion Battery Cathode: A Comparative GGA/GGA+U Study with Localized Bases

<p></p><p>The generalized gradient approximation (GGA) often fails to correctly describe the electronic structure and thermochemistry of transition metal oxides and is commonly improved using an inexpensive correction term with a scaling parameter <i>U</i>. We tune <i>U</i> to reproduce experimental vanadium oxide redox energetics with a localized basis and a GGA functional. We find the value for <i>U</i> to be significantly lower than what is generally reported with plane-wave bases, with the uncorrected GGA results being in reasonable agreement with experiments. We use this computational setup to calculate interstitial and substitutional <a>insertion energies of main group metals in vanadium pentoxide</a> and find <a>interstitial doping to be thermodynamically favored</a>.</p><p></p>