The single gold atom doped aluminum oxide clusters AuAl3O3(+), AuAl3O4(+), and AuAl3O5(+) have been prepared mass-selected to react with CO, O2, mixtures of CO O2 in an ion trap reactor under thermal collision conditions. reactions characterized by mass spectrometry isotopic substitution ((16)O2 → (18)O2) density functional theory calculations. cluster can oxidize two molecules consecutively form AuAl3O4(+) then the latter which one molecule regenerate AuAl3O5(+). AuAl3(16)O3(+) ions...

Abstract Identification and mechanistic study of thermal methane conversion mediated by gas‐phase species is important for finding potentially useful routes direct transformation under mild conditions. Negatively charged oxide are usually inert with methane. This work reports an unexpected result that the bi‐metallic cluster anions PtAl 2 O 4 − can transform into a stable organic compound, formaldehyde, high selectivity. The clusters prepared laser ablation reacted CH in ion trap reactor....

Laser ablation generated Au(x)(TiO2)(y)O(z)(-) (x = 0, 1; y 2, 3; z 1, 2) oxide cluster anions have been mass-selected using a quadrupole mass filter and reacted with CO in hexapole collision cell. The reactions characterized by time-of-flight spectrometry density functional theory calculations. Gold-titanium bimetallic clusters Au(TiO2)(y)O(z)(-) are more reactive oxidation than pure titanium (TiO2)(y)O(z)(-). computational studies identify the dual roles that gold atom plays oxidation:...

Benefiting from near-infrared persistent luminescence, chromium-doped zinc gallate nanoparticles have become appealing for background-free biomedical imaging applications, where autofluorescence adjacent tissues no longer poses a problem. Nevertheless, the synthesis of luminescent with controllable and biologically appropriate size, high luminescence intensity, long duration remains very challenging. Herein, we report solvothermal synthetic route preparing differently sized ZnGa2O4:Cr...

Quantum-chemistry methods were explored to investigate the electronic structures, injection and transport properties, absorption phosphorescence mechanism of a series blue-emitting Ir(III) complexes {[(F2-ppy)2Ir(pta −X/pyN4)], where F2-ppy = (2,4-difluoro)phenylpyridine; pta pyridine-1,2,4-triazole; X phenyl(1); p-tolyl (2); 2,6-difluororophenyl (3); −CF3 (4), pyN4 pyridine-1,2,4-tetrazolate (5)}, which are used as emitters in organic light-emitting diodes (OLEDs). The mobility hole...

Controlled synthesis of sub-10 nm hexagonal NaYbF₄ upconversion nanocrystals with enhanced emission was facilely achieved.

Titanium and zirconium oxide cluster anions with dimensions up to nanosize are prepared by laser ablation reacted carbon monoxide in a fast low reactor. The reactions characterized time-of-flight mass spectrometry density functional theory calculations. oxygen atom transfers from (TiO2)nO– (n = 3–25) CO formations of (TiO2)n– observed, whereas the (ZrO2)nO– generate addition products (ZrO2)nOCO–, which lose CO2 upon collisions (studied for n 3–9) crossed helium beam. computational study...

Novel three-dimensional (3D) flower-like Fe3O4 microspheres were synthesized by a facile precursor-templated conversion method. The precursor was prepared an ultrasound-assisted hydrothermal method without the help of any surfactant. possible formation mechanism proposed, and it found that synthetic parameters for such as time ultrasonic pretreatment NH4Ac concentration are crucial hierarchical structure. obtained calcining in N2 exhibit superparamagnetic behaviour show relative high...

The electronic structures and spectral properties of three Re(I) complexes [Re(CO)3XL] (X = Br, Cl; L 1-(4-5'-phenyl-1,3,4-oxadiazolylbenzyl)-2-pyridinylbenzoimidazole (1), 1-(4-carbazolylbutyl)-2-pyridinylbenzoimidazole (2), 2-(1-ethylbenzimidazol-2-yl)pyridine (3)) were investigated theoretically. ground the lowest lying triplet excited states fully optimized at B3LYP/LANL2DZ CIS/LANL2DZ levels, respectively. TDDFT/PCM calculations have been employed to predict absorption emission spectra...

Time-of-flight mass spectrometry experiment shows that upon the interactions with carbon monoxide, mass-selected AuFeO3(-) oxide cluster anions can evaporate neutral gold atoms in a hexapole collision cell and oxidize CO into CO2 an ion trap reactor. The computational studies identify atom is loosely attached cluster, different reaction channels be attributed to velocities. structure of very flexible, approach induces significant geometrical electronic changes AuFeO3(-), which facilitates...

Single, double, triple: Highly selective double H atom abstraction (HAA) from ethane and triple HAA n-butane by AuNbO(3)(+) clusters have been characterized mass spectrometry DFT calculations. The multiple HAAs are initiated oxygen-centered radicals promoted gold. gold atoms act as electron acceptors during the help to store a pair of valence electrons between Au Nb atoms.

Methane activation by transition metals is of fundamental interest and practical importance, as this process extensively involved in the natural gas conversion to fuels value-added chemicals. While single-metal centers have been well recognized active sites for methane activation, center composed two or more metal atoms rarely addressed detailed reaction mechanism remains unclear. Here, using state-of-the-art time-of-flight mass spectrometry, cryogenic anion photoelectron imaging...

Abstract The hydrogenation of carbon dioxide involves the activation thermodynamically very stable molecule CO 2 and formation a C−H bond. Herein, we report that HCO − can be formed in thermal reaction with diatomic metal hydride species, FeH . anions were produced by laser ablation, was analyzed mass spectrometry quantum‐chemical calculations. Gas‐phase observed directly as product, its predicted to proceed facile transfer. mechanism this gas‐phase study parallels similar behavior...

Laser-ablation-generated and mass-selected iron-carbide cluster anions FeC6– were reacted with CH4 in a linear ion trap reactor under thermal collision conditions. The reactions characterized by mass spectrometry density functional theory calculations. Adsorption product of FeC6CH4– was observed the experiments. identified large kinetic isotope effect suggests that can be activated dissociative adsorption manner, which is further supported reaction mechanism dipole moment (19.21 D) induce...

Oxidation of CO into CO2 is a prototypical reaction in heterogeneous catalysis and one the extensively studied reactions gas phase to explore underlying mechanisms related catalysis. In this Feature Article, we present discuss our recent advances fundamental understanding catalytic oxidation by O2 mediated with heteronuclear metal oxide clusters (HMOCs) using state-of-the-art mass spectrometry quantum chemistry calculations. The HMOCs can be considered as ideal models for active sites on...

The complementary active sites of Au⁺ and O²⁻ ions on gold-doped titanium oxide clusters activate methane under thermal collision conditions.

Abstract Catalytic CO oxidation by molecular O 2 is an important model reaction in both the condensed phase and gas‐phase studies. Available studies indicate that noble metal indispensable catalytic under thermal collision conditions. Herein, we identified first example of noble‐metal‐free heteronuclear oxide cluster catalysts, copper–vanadium bimetallic clusters Cu VO 3–5 − for . The reactions were characterized mass spectrometry, photoelectron spectroscopy, density functional calculations....

Abstract The single copper atom doped clusters CuAl 4 O 7–9 − can catalyze CO oxidation by 2 . are the first group of experimentally identified noble‐metal free catalysts for such a prototypical reaction. reactions were characterized mass spectrometry and density functional theory calculations. 9 is much more reactive than in reaction with to generate One adsorbed crucial stabilize Cu around +I state promote another CO. widely emphasized correlation between catalytic reactivity be understood...

The Cover Feature shows that Cu2VO3− clusters can mediate the catalysis of NO reduction by CO through two competitive channels, generating N2O and N2. Factors determine selectivity were identified. More information be found in Research Article T.-M. Ma, X.-N. Li, S.-G. He, co-workers (DOI: 10.1002/cphc.202400888). design Li.

We theoretically demonstrated that Rh n V 2 O 3–5 – ( = 2–5) clusters can catalytically reduce NO into N selectively by CO, and a size-dependent behavior of reduction was discovered rationalized.