Abstract Single atom catalysts (SAC) for water splitting hold the promise of producing H 2 in a highly efficient and economical way. As performance SACs depends on interaction between adsorbate supporting substrate, developing more with suitable substrates is significance. In this work, inspired by successful fabrications borophene experiments, we systematically study hydrogen evolution reaction (HER) oxygen (OER) activities series 3 d transition metal‐based supported various monolayers...

Interlayer charge transfer in borophene/TMDs heterostructures plays an important role tuning electronic properties, which on one hand, can effectively improve the HER performance of TMDs basal plane and other, maintain good botophene layer.

Borophene, a two-dimensional monolayer made of boron atoms, has attracted wide attention due to its appealing properties. Great efforts have been devoted fine tuning electronic and magnetic properties for desired applications. Herein, we theoretically investigate the versatile bilayer borophene (BLB) intercalated by 3d transition metal (TM) TM@BLBs (TM = Ti-Fe), using ab initio calculations. Four allotropes AA-stacking (α 1-, β-, β 12- χ 3-) BLBs with different intercalation concentrations...

The structural, electronic, and magnetic properties of transition metal atoms intercalated bilayer graphene, [GTMG]x/y, (x, y is integer, TM = Ti, Cr, Mn, Fe) with different TM/carbon hexagons ratios insertion patterns, are systematically studied by density functional theory calculations. All the systems thermodynamically stable competitive ionic–covalent bonding characters dominated in TM–graphene interaction. Most ferromagnetic; particularly, [GCrG]1:18, [GCrG]1:9, [GFeG]1:6(1),...

Controlling the electronic and magnetic properties of G/TMD (graphene on transition metal dichalcogenide) heterostructures is essential to develop devices. Despite extensive studies in perfecting G/TMDs, most products have various defects due limitations fabrication techniques, research investigating performances defective G/TMDs scarce. Here, we conduct a comprehensive study effects 3d (TM = Sc-Ni) atom-intercalated G/WSe2 heterostructures, as well their configurations having single...

Creating low dimensional ferromagnetic (FM) semiconductors or half metals with strong FM orders is promising to meet the requirement for next-generation spintronics. However, most of demonstrated suffer from Curie temperatures (TCs). Here, by first-principles calculations, we predict that two-dimensional (2D) M3XSe4 (M = V, Cr; X S, Te) monolayers are a type intrinsic 2D ferromagnets thermodynamical stability. Our results show V3XSe4 (X indirect bandgaps 0.60 and 0.50 eV, respectively....

Mesoporous Au nanotube-constructed three-dimensional films with excellent SERS performance are fabricated by the nanofiber template-displacement reaction strategy.

A highly photoactive bilayer lipid membrane (BLM) doped with a new azopyridinium large lanthanide complex counterion has been studied. The light intensity of irradiation, the concentration compound in BLM, acceptor and applied voltage are all limiting factors photocurrent. Tautomerization takes place under irradiation. mechanism for photoelectric effect titled BLM system also proposed.

The structures and properties of one-dimensional (1D) sandwich molecular wires constructed with altering 3d transition metal (TM) the metallofullerene (TM@C60) entities, [TM&(TM@C60)]∞, are studied using density functional theory calculations. Different from bonding character insensitivity to TM previously reported 1D [TMBz]∞ [TMCp]∞ analogues, characters investigated [TM&(TM@C60)]∞ depend heavily on identity elements. In early TMs like Ti V, TM-η5 coordinate bonds favored. contrast, TM-η6...

Fixing nitrogen (N2 ) by electrosynthesis method has become a promising way to ammonia (NH3 production, nevertheless, developing electrocatalysts combining long-term stable and low-cost feathers are still great challenge date. Using comprehensive first-principles calculations, we herein investigate the potential of new class two-dimensional (2D) transition metal tri-borides (TMB3 s) as reduction reaction (NRR) electrocatalysts, explore effect magnetic orders on NRR. Our results show that...

Understanding the structure–performance relationship is crucial for designing highly active electrocatalysts, yet this remains a challenge.

As the novel topological states, higher-order insulators have attracted great attentions in past years. However, their realizations realistic materials, particular two dimensional systems, remains big challenge due to lack of adequate candidates. Here, based on first-principle calculation and tight-binding model simulations, we identify currently \emph{existing} bilayer $\alpha_{5}$-phase borophenes as two-dimensional second-order insulators, protected by $C_{2}$-rotational symmetry. The...

We examined the Raman scattering and IR absorption spectroscopy of 4H-SiC its performance as an anvil material for high-pressure UV-visible spectroscopic measurements. The first- second-order peaks diamond do not coincide. does have obvious signals from 2330-5000 cm-1, suggesting that anvils are beneficial studies samples whose locate in region diamond. Above 1800 transmitted signal spectra, measured through 4.6 mm thickness is much higher than type IIa An situ study on CdI2 was carried out...

Abstract Zinc phthalolocyanine photosensitized donor‐acceptor systems for light energy conversion and the design of photoelectrochemical molecular devices are presented. Covalently linked phthalocyanine complexes were incorporated in bilayer lipid membranes (BLM) deposited on SnO 2 transparent electrodes. Their photovoltages measured compared. It has been found that a more favorable orientation closer proximity attained diad compounds between donor (phthalocyanine)‐acceptor (anthraquinone)...

Abstract Organometallic sandwich complexes have been attracting interest for their potential applications in electronics and spintronics. Here, we systematically studied the structures, electronic magnetic properties of one‐dimensional (1D) transition metal (TM)‐anthracene (Ant) molecular wires (SMWs), [TM 2 Ant] ∞ , 3 (TM = Ti, V, Cr, Mn), based on density functional theory calculations. Our results show that all 1D SMWs display normal configurations with binding energies closely related to...

Organometallic sandwich complexes have been attracting tremendous interest for their potential applications in electronics and spintronics. Here, we systematically studied the structures, electronic magnetic properties of one dimensional (1D) transition metal (TM)-anthracene (Ant) molecular wires (SMWs), [TM2Ant]∞ [TM3Ant]∞ (TM=Ti, V, Cr, Mn), based on density functional theory calculations. Our results showed that all 1D SMWs display normal configurations with binding energies closely...