Graphene-edge-supported iron dual-atom for oxygen reduction electrocatalysts.

Pyrolyzed Fe-N-C-based catalysts, particularly FeN, are reported to show enhanced catalytic activity for some chemical reactions, particularly for the oxygen reduction reaction (ORR). Here, we present a computational study to investigate another pyrolyzed Fe-N-C-based catalyst, FeN, adsorbed on graphene with special emphasis on the edges of graphene nanoribbons (both zig-zag and armchair configurations) as a candidate for Fe dual-atom catalysts (Fe-DACs). Utilizing density functional theory calculations along with microkinetic simulations, we investigate the influence of graphitic edges on the stability and ORR activity of Fe-DAC active sites.

Molecular insight into the role of zeolite lattice constraints on methane activation over the Cu-O-Cu active site.

Understanding the factors that influence the activity of a catalyst toward CH activation is of high importance for tuning the catalyst performance or designing new, better catalysts. Here, we performed a set of density functional theory (DFT) calculations on the H-CH bond cleavage over the Cu-O-Cu active site in the MOR zeolite with various Al-pair arrangements to obtain molecular insight into the structure-activity relation and clarify key parameters that define the Cu-O-Cu reactivity toward CH. We found that weakening of the Cu-O-Cu bond during CH activation is crucial for determining the O-H bond strength and thus the Cu-O-Cu reactivity.

Microbial Contributions for Rice Production: From Conventional Crop Management to the Use of 'Omics' Technologies.

Rice, the main staple food for about half of the world's population, has had the growth of its production stagnate in the last two decades. One of the ways to further improve rice production is to enhance the associations between rice plants and the microbiome that exists around, on, and inside the plant. This article reviews recent developments in understanding how microorganisms exert positive influences on plant growth, production, and health, focusing particularly on rice.