New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics.

Widely applicable, modified Green-Kubo expressions for the local diffusion coefficient () are obtained using linear response theory. In contrast to past definitions in use, these expressions are statistical mechanical results. Molecular simulations of systems with anisotropic diffusion and an inhomogeneous density profile confirm the validity of the results.

Highly ordered macroporous dual-element-doped carbon from metal-organic frameworks for catalyzing oxygen reduction.

Multiple heteroatom-doped carbons with 3D ordered macro/meso-microporous structures have not been realized by simple carbonization of metal-organic frameworks (MOFs). Herein, ordered macroporous phosphorus- and nitrogen-doped carbon (M-PNC) is prepared successfully by carbonization of double-solvent-induced MOF/polystyrene sphere (PS) precursors accompanied with spontaneous removal of the PS template, followed by post-doping. M-PNC shows a high specific surface area of 837 m g, nitrogen doping of 3.

Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction.

Metal heteroatoms dispersed in nitrogen-doped graphene display promising catalytic activity for fuel cell reactions such as the hydrogen evolution reaction (HER). Here we explore the effects of the dopant concentration on the synergistic catalytic behavior of a paired metal atom active site comprising Co and Pt atoms that have been shown to be particularly active catalysts in these materials. The metals are coordinated to six atoms in a vacancy of N-doped graphene.