The existence of Bloch flat bands electrons provides a facile pathway to obtain exotic quantum phases owing strong correlation. Despite the established magic angle mechanism for twisted bilayer graphene, understanding emergence in bilayers two-dimensional polar crystals remains elusive. Here, we show that due polarity between constituent elements monolayer, formation complete is triggered as long twist less than certain critical value. Using hexagonal boron nitride ($h\mathrm{BN}$) an...

Deciphering the precise physical mechanism of interaction between an adsorbed species and a reactive site in heterogeneous catalysis is crucial for predictive design highly efficient catalysts. Here, using first-principles calculations we identify that two-dimensional ferromagnetic metal organic framework Mn2C18H12 can serve as single-atom catalyst spin-triplet O2 activation CO oxidation. The underlying via "concerted charge-spin catalysis", involving delicate synergetic process charge...

Nanoclusters with extra stability at certain cluster sizes are known as magic clusters exotic properties. The classic Wulff construction principle, which stipulates that the preferred structure of a should minimize its total surface energy, is often invoked in determining magicity, resulting close-shelled Mackay icosahedronal odd-numbered 13, 55, 147, etc. Here we use transition metal around size 55 prototypical examples to demonstrate that, nanometer regime, principle needs be generalized...

Catalysis using gold nanoparticles supported on oxides has been under extensive investigation for many important application processes.

Abstract Constructing high‐performance‐2D heterostructures and deciphering the underlying microscopic mechanism of carrier dynamics are crucial in optoelectronic photovoltaic applications. Here, taking black phosphorus (BP)/MoS 2 heterostructure with type‐II band alignment as a prototypical example, ab initio nonadiabatic molecular simulations demonstrate that interlayer thickness dependent. Specifically, electron transfer from monolayer (1L)‐BP to MoS occurs quickly within 54 fs. In...

Magnetic single-atom catalysts (MSAC), due to the intrinsic spin degree of freedom, are particular importance relative other conventional SAC for applications in various catalytic processes, especially those cases that involve spin-triplet O2. However, bottleneck issue this field is clustering during processes. Here using first-principles calculations we predict Mn atoms can be readily confined interface porous g-C3N4/CeO2(111) heterostructure, forming high-performance MSAC O2 activation via...

Single-atom catalysts (SACs) are of great scientific and technical importance due to their low cost, high site density, specificity enhance chemical reactions. Nevertheless, a major issue that severely limits the practical exploration SACs is instability, i.e., preference sintering clustering over defect-free substrate during operation. Here, we employ first-principles calculations investigate how engineering can stabilize by strain-tuning electronic interactions between metal using two Pd...

In recent decade, structural superlubricity has been established as one of the most effective methods to achieve extremely low friction when two crystalline surfaces slide over each other in dry incommensurate contact, which however may be blocked commensurate configurations during sliding and thus lead failure superlubricity. Here, our first-principles calculations predict negative differential static coefficient contact bilayer two-dimensional (2D) electride (such...

Achieving high-performance materials with superior mechanical properties and electrical conductivity, especially in large-sized bulk forms, has always been the goal. However, it remains a grand challenge due to inherent trade-off between these properties. Herein, by employing nanodiamonds as precursors, centimeter-sized diamond/graphene composites were synthesized under moderate pressure temperature conditions (12 GPa 1,300 1,500 °C), consisted of ultrafine diamond grains few-layer graphene...

Transitional metal nanoparticles or atoms deposited on appropriate substrates can lead to highly economical, efficient, and selective catalysis.

At the macroscopic scale, friction force (f) is found to increase with normal load (N), according classic law of Da Vinci-Amontons, namely, f = µN, a positive definite coefficient (μ). Here, first-principles calculations are employed predict that, static f, measured by corrugation in sliding potential energy barrier, lowered upon increasing applied on one layer recently discovered ferroelectric In2 Se3 over another commensurate . That is, negative differential μ can be realized, which thus...

Exploration of the catalytic activity low-dimensional transition metal (TM) or noble catalysts is a vital subject modern materials science because their instrumental role in numerous industrial applications. Recent experimental advances have demonstrated utilization single atoms on different substrates as effective catalysts, which exhibit amazing properties such more efficient performance and higher selectivity chemical reactions compared to nanostructured counterparts; however, underlying...

According to the classic law of Da Vinci-Amontons, a friction force $f$ was found increase macroscopically with an external normal load $N(f=\ensuremath{\mu}N)$, positive definite coefficient \ensuremath{\mu}. Here we employ first-principles calculations predict that, when sliding ferroelectric two-dimensional ${\mathrm{In}}_{2}{\mathrm{Se}}_{3}$ over graphene, differential \ensuremath{\mu}, measured by slope corrugation in potential energy barrier subject $N$, displays overall feather...

We establish a new strategy for constructing spin-polarized single Bi/Sb atoms on defect-free TiO 2 (110), showing excellent catalytic activities spin-triplet O activation and CO oxidation with low rate-limiting reaction barrier of ∼0.6 eV.

Suppression of clustering single-atom catalysts during chemical reaction is a long-standing challenge in heterogeneous catalysis, largely due to the prevailing design scheme that catalytic atoms are anchored onto supporting surfaces. Here we use first-principles approaches establish different principle, where centers dynamically sandwiched between porous g-${\mathrm{C}}_{3}{\mathrm{N}}_{4}/{\mathrm{MoS}}_{2}$ heterobilayer as prototypical system. We show many transition metals can be well...

We investigate the Bloch flat bands in twisted bilayers from nonpolar to polar two-dimensional semiconductors using first-principles calculations and density functional based tight-binding simulations. First, delineate underlying mechanism of formation bands, we rely on a model modified graphene where bias between A-B sublattice hexagonal lattice is introduced. By analyzing evolution valence conduction band edges bilayer with different stacking patterns, attributed splitting defect-like edge...

The distribution of dopants significantly influences the properties semiconductors, yet effective modulation and separation p-type n-type in homogeneous materials remain challenging, especially for nanostructures. Employing a bond orbital model with supportive atomistic simulations, we show that axial twisting can substantially modulate radial Si nanowires (NWs) such smaller sizes than host atom prefer atomic sites near NW core, while larger are prone to staying adjacent surface. We...

Developing highly efficient single-atom catalysts (SACs) containing isolated metal atom monomers dispersed on appropriate substrates has surged to the forefront of heterogeneous catalysis in recent years.

Theoretical design and experimental fabrication of highly efficient single-atom catalysts (SACs) containing isolated metal atoms monodispersed on appropriate substrates have surged to the forefront heterogeneous catalysis in recent years.