相关论文: Stabilizing Single-Atom Catalysts on Metastable Ph…
The discovery of metals as catalytic centers for nitrogen reduction reactions has stimulated great enthusiasm for single-atom catalysts. However, the poor activity and low selectivity of available SACs are far away from the industrial…
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$_4$,…
Two-dimensional materials supported by single atom catalysis (SACs) are foreseen to replace platinum for large-scale industrial scalability of sustainable hydrogen generation. Here, a series of metal (Al, Sc, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn)…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
Microscopic, structural, transport and thermodynamic measurements of single crystalline Ba(Fe1-xTMx)2As2 (TM = Ni and Cu) series, as well as two mixed TM = Cu / Co series, are reported. All the transport and thermodynamic measurements…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
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…
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…
Contact resistance of semiconducting transition metal dichalcogenides has been shown to decrease in lateral heterojunctions formed with their metallic phases but its origins remain elusive. Here we combine first principles and quantum…
Two-dimensional (2D) transition-metal dichalcogenide (TMDs) MoTe2 has attracted much attention due to its predicted Weyl semimetal (WSM) state and a quantum spin Hall insulator in bulk and monolayer form, respectively. We find that the…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
We study the critical phenomena of the dynamical transition from a metastable state to a stable state in the model of first-order phase transition via two different triggering mechanisms. Three universal stages during the fully nonlinear…
Single crystalline Ba(Fe(1-x)TMx)2As2 (TM = Rh, Pd) series have been grown and characterized by structural, thermodynamic and transport measurements. These measurements show that the structural/magnetic phase transitions, found in pure…
Superconductivity of transition metal dichalcogenide $1T$-TiTe$_2$ under high pressure was investigated by the first-principles calculations. Our results show that the superconductivity of $1T$-TiTe$_2$ exhibits very different behavior…
Based on a systematic analysis of the thermal evolution of the resistivities of Fe-based chalcogenides Fe$_{1+\delta }$Te$_{1-x}X_{x}$ ($X$= Se, S), it is inferred that their often observed nonmetallic resistivities are related to a…
Transition metal dichalcogenides (TMDs) constitute an intriguing platform for studying charge-ordered states including conventional and generalized Wigner crystals as well as Mott insulating states. In this work, we combine a phonon mode…
Dynamic control of conductivity and optical properties via atomic structure changes is of tremendous technological importance in information storage. Energy consumption considerations provide a driving force toward employing thin materials…
Loop arrangements and their quantum superpositions describe several interesting many-particle states. We propose that they also describe bonding in a class of transition metal dichalcogenides. We present an effective quantum loop model for…
Monolayer transition metal dichalcogenides in the distorted octahedral 1T$^\prime$ phase exhibit a large bulk bandgap and gapless boundary states, which is an asset in the ongoing quest for topological electronics. In single-layer tungsten…