Active sites on ligand-enhanced Cu-based catalysts for acetylene hydrochlorination have not been clearly identified yet due to their complex nature and dynamic evolution under working conditions. Herein, we correlate experimental measurements with theoretical simulations show that the indirect ligand-coordinated induced by excess copper chloride are superior. The catalyst experimentally exhibits a unique dual catalytic activity could be inhibited or boosted changing ratio of ligand. By...

The high cost of noble metal catalysts has been a major factor limiting their industrial applications. It is thus strong interest to develop with minimum loading. Here, we designed and prepared single-atom ruthenium catalyst through cascade anchoring strategy maximize the efficiency Ru atoms for acetylene hydrochlorination. supported on commercial activated carbon (AC) exhibits excellent catalytic activity conversion 95.4% at an gas hourly space velocity (GHSV) 720 h–1 almost no deactivation...

A Cu-based catalyst has the advantages of low price and high reserves as well catalytic activity in acetylene hydrochlorination. In order to better design prepare efficient Cu single-atom catalysts (SACs) for hydrochlorination, a single atom anchored by different heteroatoms was investigated constructing CuX4 (X = B, C, N, O, P) structure using spin-polarized density functional theory (DFT). According results, N-doped substrate significantly increased charge atom, B- P-doped substrates...

Crown ethers (CEs), macrocyclic polyethers, have attracted significant attention in supramolecular chemistry. It is known that they many isomers due to their flexibility. challenging select some exact conformation and tune the following self-assembly structure of CEs, it has rarely been reported date. Herein, by choosing 18-crown-6-ether dibenzo-18-crown-6-ether for study, we report an effective stereoisomeric selectivity CEs a strategy both chemical modification hosting Na/K ions. The...

Ionic liquids (ILs), as liquid‐phase media in acetylene hydrochlorination, not only optimize the mixing environment of reactants but also stabilize active sites metal catalysts. Nevertheless, majority current research relies on trial‐and‐error methods, with a notable absence systematic analysis regarding catalytic systems. In this study, imidazolium‐based ILs ([Bmim]X) different hydrogen bond basicity (β) values were used to fine‐tune Ru‐based system (Ru‐[Bmim]X). It was found that β value...

Abstract There is a dilemma between ice growth inhibition and cell‐threatening sharp‐edged formation, dominating an unfavorable efficiency of cell cryoprotection using control materials (ICMs). Herein, we design different‐type antifreeze organism‐inspired ICMs show the cell‐friendly regulation crystals by synergistic effect for cryoprotection. Preferred rapid adsorption “high‐diffusivity ICM” on curved crystal surface induced “ice‐binding ICM,” owing to Gibbs–Curie–Wulff theorem, promotes...

The structure of bis(catecholato)silane has been subject to debate, as whether it is its tetrahedral or planar Si(IV). To tackle the discussion, here, molecules with visible molecular-level images on different metal surfaces are investigated by scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) simulations. It found that shows a Si(IV) both Au(111) Ag(111) surfaces, while can show nearly Cu(111) surface due strong interaction...

Ru-DES/AC catalysts modulate the microchemical environment around active centre through electron transfer, and hydrogen bond length between HBD HBA in DES can be used to design high performance catalysts.

Iodine adsorption on metal surfaces has been extensively studied, but iodine's effect modulating the self-assembly structures of organic molecules less discussed. Here, we used low-temperature scanning tunneling microscopy and density functional theory to systematically study structure transformation affected by iodine dosing Ag(111) surface. We chose 2,6-naphthalenedicarboxylic acid persilylated hexaethynylbenzene their reaction products as models explore changes in molecular surface...

Desilylative coupling involving C-Si bond cleavage has emerged as one of the most important synthetic strategies for carbon-carbon/heteroatom formation in solution chemistry. However, on-surface chemistry, remains a challenge. Here, we report implementation C(sp2)-Si and subsequent C-C on metal surfaces. The combination scanning tunneling microscopy density functional theory calculation successfully reveals that incorporation C-Br group arylsilanes is critical to success this desilylative...

The type of power fiber optic cable fault event obtained by analyzing the optical time domain reflectometer (OTDR) detection curve is an important basis for ensuring operation quality communication lines. To address issue low accuracy in recognizing patterns, this research proposes AVOA-LightGBM method pattern recognition based on wavelet packet decomposition. Initially, a three-layer decomposition performed different events, resulting eight characteristic signals. These signals are then...

Understanding the ice recrystallization inhibition (IRI) mechanism is of fundamental importance for rational design novel antifreeze protein mimetics and reducing IR-related damage. In this communication, using quantitive experimental methods molecular dynamics simulations we demonstrate that zwitterionic poly(carboxybetaine methacrylate) (PCBMA) can serve as a IRI-active substance. This work unravels atomic-level details IRI provides insight into development next-generation mimetics.

Abstract A series of bimetallic‐ionic liquid (IL) pincer catalysts Pd−M@IL were synthesized using low Pd‐loading amount (0.3 %) and adopting six kinds ion liquids with the cation containing imidazole ring, then evaluated catalytic activities toward 2‐ethylanthraquinone hydrogenation reaction purpose to produce H 2 O . Under conditions 60 °C, 0.30 MPa 15 min time, over Pd−La@[BMIm]Ac/alu Pd−La@[VBIM]Br/alu achieved high efficiency(9.4 g/L 8.5 g/L) but also selectivity active anthraquinone...

Exploring the microscopic reaction mechanism of dicyandiamide (DCD) synthesis using calcium cyanamide (CaCN2) is highly desirable because low conversion reactants and selectivity DCD products. consists a two-step sequential hydrolysis CaCN2, followed by dimerization to in an alkaline environment. Density functional theory (DFT) results revealed that rate-limiting step (RLS) was formation C-N bond between anion reaction. Secondary reactions with water, hydrogen sulfide, were also analyzed....

With the Keggin structure PMo12O403– of phosphomolybdic acid (PMA) taken into account, interfacial physicochemical property PMA was adjusted through Li-ion exchange, and then Li-exchanged adopted to modify cathode material LiNi0.9Mn0.1O2 (NM91) via solid-phase method, aiming at improving rate performance cycling stability cathode. The optimal ion-exchanged (PMA-e2)-modified NM91 (named 91PMA-e2) shows an initial discharge capacity 216.6 mAh g–1 0.1 C a retention 84.8% after 100 cycles (1...

Considering a multi-user SISO system, random time slot assignment scheme is proposed for enhancing wireless security.For each slot, single antenna transmitter selects user randomly.Signals of the intended are pre-processed before transmitting using known channel state information, which not only offsets impact multipath channels but also produces characteristic mark user.Eavesdropper cannot demodulate signal and couldn't know receiver.Formal derivation shows that can get signals based on...