相关论文: Atomic-scale identification of the active sites of…
Establishing a mapping between nanocatalysts structure and their catalytic properties is essential for efficient design. To this end, we demonstrate the accuracy of a general machine learning framework on a representative and challenging…
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…
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,…
Nanoalloys offer a unique opportunity to tailor chemical properties through changes in composition, shape, and size. However, this flexibility introduces complexity that challenges both experimental and conventional theoretical methods. In…
Structural changes induced by chemical reactions critically determine the catalytic performance and mechanism. However, precise tracking of the three-dimensional (3D) atomic structural evolution of individual bimetallic nanocatalysts…
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…
Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical…
We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…
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.…
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-component systems have been shown to result in higher product…
Adsorption energy distributions (AEDs) have emerged as a powerful and increasingly adopted descriptor for catalytic performance in high-entropy alloys and, more recently, in conventional metallic alloy nanocrystal catalysts. By accounting…
Single atomic sites often determine the functionality and performance of materials, such as catalysts, semi-conductors or enzymes. Computing and understanding the properties of such sites is therefore a crucial component of the rational…
The imaging of active nanoparticles represents a milestone in decoding heterogeneous catalysts dynamics. We report the facet resolved, surface strain state of a single PtRh alloy nanoparticle on SrTiO3 determined by coherent x-ray…
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
Nanocarbons are an important class of energy materials and one relevant application is for the nitrogen reduction reaction, i.e., the direct synthesis of NH3 from N2 and H2O via photo- and electrocatalytic approaches. Ammonia is also a…
The thousandfold increase in data-collection speed enabled by aberration-corrected optics allows us to overcome an electron microscopy paradox - how to obtain atomic-resolution chemical structure in individual nanoparticles, yet record a…
The adatom arrays on surfaces offer an ideal playground to explore the mechanisms of chemical bonding via changes in the local electronic tunneling spectra. While this information is readily available in hyperspectral scanning tunneling…
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely…
Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…