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Converting earth-abundant dinitrogen into value-added chemical ammonia is a significant yet challenging topic. Electrocatalytic nitrogen reduction reaction (NRR), compared with conventional Haber-Bosch process, is an energy-saving and…

Metal-site density strongly influences oxygen reduction activity and selectivity in M-N-C electrocatalysts, but the descriptors that predict these trends remain under debate. Here, we compare spin state and the potential of zero charge as…

Precious-metal-free spinel oxide electrocatalysts are promising candidates for catalyzing the oxygen reduction reaction (ORR) in alkaline fuel cells. In this theory-driven study, we use joint density-functional theory in tandem with…

Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reactants and a balanced strength of intermediates' binding make…

This work reports the synthesis, the physicochemical characterization and the electrochemical studies of new electrocatalysts (ECs) for the oxygen reduction reaction (ORR) that: (i) are based on a hierarchical graphene-based support; and…

Single atom catalysts (SACs) present the ultimate level of catalyst utilization, which puts them in the focus of current research. For this reason, their understanding is crucial for the development of new efficient catalytic systems. Using…

The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…

The exploration of advanced CO-free catalysts and clarifying the ambiguous kinetic origins and governing factors would undoubtedly open up opportunities to overcome the sluggish kinetics of methanol electrooxidation and promote the…

Over the past decade, extensive research into single-atom catalysts (SACs) has revealed that the catalytic behavior of metal adatoms is highly dependent on how they interact with their support. A strong dependence on the local coordination…

Single-atom catalysts (SACs) are rapidly developing in various application areas, including electrocatalysis of different reactions, usually taking place under harsh pH-electrode potential conditions. Thus, a full atomic-level understanding…

We present here the results of our density-functional-theory-based calculations of the electronic and geometric structures and energetics of Se and O adsorption on Ru 93- and 105-atom nanoparticles. These studies have been inspired by the…

Photocatalytic nitrogen reduction is the promising way for ammonia production, the question now is that the search of highly active and low active catalysts. Based on the first-principles calculation, single boron atom is anchored on the…

Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalization of the use of their expensive components, like noble…

The synthesis of new 'Pt-free' electrocatalysts (ECs) for the oxygen reduction reaction (ORR) is reported. The ECs are characterized by a hierarchical 'core-shell' morphology; the 'core' is made of graphene, that is covered by a cratered,…

Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density…

Nitrate reduction to ammonia has attracted much attention for nitrate (NO3-) removal and ammonia (NH3) production. Identifying promising catalyst for active nitrate electroreduction reaction (NO3RR) is critical to realize efficient…

In this study, we address the significant challenge of overcoming limitations in catalytic efficiency for the oxygen evolution reaction (OER). The current linear scaling relationships hinder the optimization of electrocatalytic performance.…

Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction…

The catalytic activity of metal nanoparticles toward nucleation of single-walled carbon nanotubes (SWCNTs) is fundamental to achieving structure-controlled growth using catalytic chemical vapor deposition (CVD). Despite the success of…

We report on the development of two new Pt-free electrocatalysts (ECs) for the oxygen reduction reaction (ORR) based on graphene nanoplatelets (GNPs). We designed the ECs with a core-shell morphology, where a GNP core support is covered by…