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Critical to the development of improved solid oxide fuel cell (SOFC) technology are novel compounds with high oxygen reduction reaction (ORR) catalytic activity and robust stability under cathode operating conditions. Approximately 2145…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
Pt-based electrocatalysts are the primary choice for fuel cells due to their superior oxygen reduction reaction (ORR) activity. To enhance ORR performance and durability, extensive studies have investigated transition metal alloying,…
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
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…
Single-Atom Alloys (SAAs) are a special class of alloy surface catalysts that offer well defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of…
Single-atom catalysts (SACs) with metal-nitrogen-carbon (M-N-C) structures are widely recognized as promising candidates in oxygen reduction reactions (ORR). According to the classical Sabatier principle, optimal 3d metal catalysts, such as…
Single-atom catalysts (SACs), composed of isolated metal atoms dispersed on solid supports, represent the ultimate expression of atomic efficiency in catalysis. Their remarkable activity and selectivity arise from local coordination…
In recent years, single-atom catalysts attracted lots of attention because of their high catalytic activity, selectivity, stability, maximum atom utilization, exceptional performance, and low cost. Single-atom catalyst contains isolated…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
Single-atom catalysts (SACs) have garnered significant interest due to their ability to reduce metal particles to the atomic scale, enabling finely tunable local environments and enhanced catalytic properties in terms of reactivity and…
Inter-site interactions between single atom catalysts (SACs) in the high loading regime are critical to tuning the catalytic performance. However, the understanding on such interactions and their distance dependent effects remains elusive,…
Oxidation catalysis on reducible oxide-supported small metal clusters often involves lattice oxygen. In the present work, we trace the path of lattice oxygen from Fe3O4(001) onto small Pt clusters during the CO oxidation, aiming at…
Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions is pivotal for designing high-efficient catalytic systems.…
Surface modification of TiO2 with single-atom catalysts (SACs) is an effective strategy for enhancing photocatalytic efficiency. However, thorough characterization of SACs at the atomic scale remains challenging. X-ray absorption…
The interaction of carbon monoxide molecules with atomic-scale platinum nanojunctions is investigated by low temperature mechanically controllable break junction experiments. Combining plateaus' length analysis, two dimensional…
Reactive dopant atoms embedded in inert host metal surfaces define the active sites in single-atom alloys (SAAs), yet SAA synthesis remains challenging. To address this, we elucidate how dopant adatoms deposited on Cu and Ag surfaces become…