Related papers: Structural flexibility dictates reactivity of sing…
Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties,…
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) have attracted ever-growing interest due to their high atom-utilization efficiency and potential for cost-effective of hydrogen production. However, enhancing the hydrogen evolution reaction (HER) performance…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N$_{4}$-C (TM = Fe and Co), using the effective screening medium method combined with the…
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to…
Zn-air battery (ZAB) has distinguished itself as new generation of energy storage device due to the high theoretical energy density and its performance relies on the oxygen reduction reaction (ORR) performance of the cathode catalysts.…
The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…
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…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
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…
Surface Van Hove singularity (SVHS), defined as the surface states near the Fermi level (EF) in low-dimensional systems, triggers exciting physical phenomena distinct from bulk. We herein explore theoretically the potential role of SVHS in…
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…
Using spin density functional theory we have carried out a comparative study of chemical bonding and magnetism in Fe_4N, Fe_3N and Fe_2N. All of these compounds form close packed Fe lattices, while N occupies octahedral interstitial…
FeMoco, MoFe$_7$S$_9$C, has been shown to be the active catalytic site for the reduction of nitrogen to ammonia in the nitrogenase protein. An understanding of its electronic structure including strong electron correlation is key to…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…