Related papers: Unified Mapping of Multi-Site Electrocatalytic Act…
The Sabatier principle establishes a fundamental trade-off in heterogeneous electrocatalysis.In the hydrogen evolution reaction (HER), this trade-off is manifested by the coupling of Volmer step, which requires strong hydrogen adsorption,…
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…
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…
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…
An external electric field (EEF) can impact a broad range of catalytic processes beyond redox systems. Computational design of catalysts under EEFs targeting specific operation conditions essentially requires accurate predictions of the…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
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.…
In this work, we provide a computational methodological framework using the single-atom systems as an example material class for ammonia synthesis that is robust towards parameter selection. Applying this to Pt$_1$/g-C$_3$N$_4$,…
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which…
Alloy nanocatalysts have found broad applications ranging from fuel cells to catalytic converters and hydrogenation reactions. Despite extensive studies, identifying the active sites of nanocatalysts remains a major challenge due to the…
A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways, and catalytic performance. Existing…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…
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…
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…
Computational screening is indispensable for the efficient design of high-entropy alloys (HEAs), which hold considerable potential for catalytic applications. However, the chemical space of HEAs is exponentially vast with respect to the…
Developing a universal and precise design framework is crucial to search high-performance catalysts, but it remains a giant challenge due to the diverse structures and sites across various types of catalysts. To address this challenge,…
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…
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…
Density functional theory calculations can be used to identify dominant reaction mechanisms. However, the dominant reaction mechanism is sensitive to choice of the exchange correlation functional. Here, we demonstrate using the example case…