Effects of oxygen pressure on the morphology and surface energetics of β-PbO: insight from DFT calculations.

For over a century, lead dioxide (PbO) has been investigated in lead-acid batteries and extensively utilized in a variety of applications. Identifying the surface properties and equilibrium morphology of β-PbO (rutile phase) particles is mandatory for industrial utilization and surface engineering. Using density-functional calculations within the generalized gradient approximation revised for solids (PBEsol), we investigate a variety of surface properties of β-PbO.

Towards a new packing pattern of Li adsorption in two-dimensional pentagonal BCN.

Two-dimensional (2D) materials with a penta-atomic-configuration, such as penta-graphene and penta-BC, have received great attention as anodes in Li-ion batteries (LIBs). Recently, penta-BCN has been demonstrated to exhibit the highest theoretical capacity to date of 2183 mA h g, corresponding to the composition LiBCN. Herein, we study the layer-by-layer Li adsorption on penta-BCN by explicitly and comprehensively considering its structure.