Graphitic carbons have been used as conductive supports for developing rechargeable batteries. However, the classic ion intercalation in graphitic carbon has yet to be coupled with extrinsic redox reactions develop Herein, we demonstrate preparation of a free-standing, flexible nitrogen and phosphorus co-doped hierarchically porous iodine loading by pyrolysis polyaniline coated cellulose wiper. We find that heteroatoms could provide additional defect sites encapsulating while skeleton...

Abstract Lithium metal is considered as the most promising anode material due to its high theoretical specific capacity and low electrochemical reduction potential. However, severe dendrite problems have be addressed for fabricating stable rechargeable batteries (e.g., lithium–iodine batteries). To fabricate a high‐performance (Li–I 2 ) battery, 3D lithium prepared by loading of molten on carbon cloth doped with nitrogen phosphorous. Experimental observations calculation reveal that N,P...

In order to improve the photoactivity, many attempts have focused on increasing exposure of highly reactive surfaces crystals. However, connection between and enhancement is still elusive. Herein, Bi 2 WO 6 nanostructured bipyramids with a large fraction {100} facets are fabricated by solvothermal method. The formation “Bi–O” dimer vacancy pairs high‐energy responsible for reduction in band gap decrease recombination photo‐excited charge carriers, which unambiguously confirmed positron...

Coordination-related, 2D structural phase transitions are a fascinating facet of materials with degeneracy. Phosphorene and its new phases, exhibiting unique electronic properties, have received considerable attention. The group IV–IV monochalcogenides (i.e. GeS, GeSe, SnS SnSe) like black phosphorous possess puckered layered orthorhombic structure. advantages earth-abundance, less toxicity, environmental compatibility chemical stability, can be widely used in optoelectronics,...

A stibarsen [derived from Latin stibium (antimony) and arsenic] or allemontite, is a natural form of arsenic antimonide (SbAs) with the same layered structure as antimony. Thus, exploring two-dimensional SbAs nanosheets great importance to gain insights into properties group V-V compounds at atomic scale. Here, we propose class honeycomb binary compounds, monolayers, which can be tuned semiconductor topological insulator. By ab initio density functional theory, both \ensuremath{\alpha}-SbAs...

β-SnSe is one of the most promising thermoelectric materials with low thermal conductivity and a high power.

Understanding the interfacial electronic structures of heterojunctions, a challenging undertaking, is extremely important to design photoelectrodes for efficient water splitting. The heterostructured interfaces in terms crystal defects at atomic‐level exemplified by TiO 2 /BiVO 4 are studied. Results from both experimental observations and theoretical calculations clearly confirm spontaneous formation defective heterostructures. junction with engineered can efficiently increase carrier...

Abstract The rapid development of advanced energy‐storage devices requires significant improvements the electrode performance and a detailed understanding fundamental processes. In this work, self‐assembly two‐dimensional manganese oxide nanosheets with various metal cations is introduced as general effective method for incorporation different guest formation sandwich structures tunable interlayer distances, leading to 3D M x MnO 2 (M=Li, Na, K, Co, Mg) cathodes. For sodium lithium storage,...

Dirac materials have attracted great interest for both fundamental research and electronic devices due to their unique band structures, but the usual near zero bandgap of graphene results in a poor on-off ratio corresponding transistors. Here, we report on tinene, monolayer gray tin, as new two-dimensional material with characteristics remarkable 72 meV based density functional theory calculations. Compared silicene germanene, tinene has similar hexagonal honeycomb structure, it an obviously...

An unprecedented catalytic kinetic resolution of 2-substituted 3-nitro-2H-chromenes via Rh-catalyzed asymmetric hydrogenation has been developed to simultaneously produce a variety syn-chiral 3-nitro-2H-chromanes containing vicinal stereogenic centers with excellent diastero- and enantioselectivities [diastereomeric ratio (dr) >99:1 up 99.9% enantiomeric excess (ee)] recovered chiral 90–99.9% ee in high yields, respectively, achieving selectivity factors 1057. Moreover, addition...

Abstract The rapid development of advanced energy‐storage devices requires significant improvements the electrode performance and a detailed understanding fundamental processes. In this work, self‐assembly two‐dimensional manganese oxide nanosheets with various metal cations is introduced as general effective method for incorporation different guest formation sandwich structures tunable interlayer distances, leading to 3D M x MnO 2 (M=Li, Na, K, Co, Mg) cathodes. For sodium lithium storage,...

The structural evolutionary behaviors of nitrogen in RbN3 have been studied up to 300 GPa using a particle swarm optimization structure searching method combined with density functional calculations. Three stable new phases P-1, P6/mmm and C2/m at pressure 30, 50 200 are identified for the first time. analysis crystal structures three predicated reveals that transition N3- ions goes from linear molecules polymeric chains, benzene-like rings then layers induced by pressure. electronic...

The first-principles calculations are performed to investigate the electronic properties and atomic mechanism of single layer MoS2 or WS2 homo-junction structure. results reveal that both stability structure greatly affected by type boundaries, which connect different phase structures, either semiconducting hexagonal (H) metallic trigonal (T) Through tuning size lateral WS2, transformation between H T can occur. Interestingly, structures be tuned metal semiconductor changing nanoribbons.

First-principles calculations are performed to investigate the adsorption of hydrogen onto Li-decorated hybrid boron nitride and graphene domains (BN)xC1−x complexes with x = 1, 0.25, 0.5, 0.75, 0, B0.125C0.875. The most stable sites for nth molecule in lithium-decorated systematically discussed. were affected by charge localization, molecules favorably located above C-C bonds beside Li atom. results show that nitrogen atoms substrate planes could increase hybridization between 2p orbitals...

Atomic doping of clusters is known as an effective approach to stabilize or modify the structures and properties resulting doped clusters. We herein report effect manganese (Mn) on structure evolution small-sized boron (B) The global minimum both neutral charged Mn B cluster [Formula: see text] (n = 10-20 Q 0, ±1) have been proposed through extensive first-principles swarm-intelligence based searches. It found that has significantly modified grow behaviors clusters, leading two novel...

By combining antimonene (Sb) with semimetal grapheme (G), semiconductor arsenene (As) and insulator hexagonal boron nitride (h-BN), three new 2D van der Waals (vdW) heterostructures, namely, G/Sb, As/Sb h-BN/Sb, are designed discussed.

It is known that pressure can be applied to fundamentally alter the bonding patterns between chemical elements. By employing an unbiased structure search method based on a particle swarm optimization (PSO) methodology, phase diagram and crystal structures of Zr-H compounds are systematically investigated at high up 150 GPa. Interestingly, some unexpectedly stable with unusual physical properties predicted formed, for example, four metallic species stoichiometries ZrH, ZrH2, ZrH3, ZrH6...

Abstract Synthesizing and functionalizing metal nanoparticles supported on substrates is currently the subject of intensive study owing to their outstanding catalytic performances for heterogeneous catalysis. Revealing fundamental effect represents a key step in clarifying mechanisms stability properties these systems. However, direct identification effects still poses significant challenge due complicacy interactions between also technical difficulty, restraining our understanding Here, we...

Two-dimensional (2D) materials often feature defects and strain, due to their atomic layered character, which can cause problems for applications. Antimonene, a monolayer material derived from bulk Sb, undergoes semiconductor-to-topological-insulator transition under large strain. However, it is unclear whether the structure properties of antimonene are retained strain once generated. Here, we used ab initio calculations explore series most probable in these materials, including Stone-Wales...

The group-VA (X = P, As, Sb)-substituted Bi 2 Te 3 alloys of BiPTe , BiSbTe and BiAsTe are promising candidates for thermoelectric applications near room temperature, compressive strain can effectively improve the ZT value n-type structure.

Abstract 2D hybrid perovskites composed of quantum‐well structures demonstrate immense potential in optoelectronics because their unique combination environmental stability and optoelectrical properties. However, improving electrical properties via engineering results severe ion migration inferior chemical stability. In this study, a novel strategy to avoid the above trade‐off between for modifying electric field profile through molecular design is proposed. To end, ethylammonium (EA)...