Bimetallic niobium-doped aluminum clusters, NbAl ( = 3-12), are investigated through a synergetic combination of size-selected anion photoelectron spectroscopy and theoretical calculations. It is found that the dominant structures of NbAl anions with = 3-8 can be described by gradually adding Al atoms to the NbAl core. Starting from = 9, the lowest-energy geometric structures of NbAl transform into bilayer structures. In particular, NbAl has a symmetric structure, which can be viewed as a NbAl regular hexagon over a bowl-shaped Al structure. More detailed analyses indicate that NbAl and NbAl possess unusual stability, which may be attributed to their closed-shell electron configurations with superatomic features.
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http://dx.doi.org/10.1039/d2cp04978c | DOI Listing |
ACS Appl Mater Interfaces
July 2024
College of Carbon Neutrality Future Technology, Sichuan University, Chengdu 610065, China.
The catalytic deoxygenation of phenolic compounds is a crucial step in the valorization of biomass resources, which can effectively enhance the heating value and stability of primary biofuel. In this study, the catalytic mechanism of four Heusler alloy catalysts for the direct deoxidation pathway of phenol was studied through electronic structure regulation by element occupation. We found that Heusler alloys catalysts exhibit excellent catalytic activity in the dissociation activation of H and the cleavage of aryl hydroxyl bond (C-OH) bonds.
View Article and Find Full Text PDFPhys Chem Chem Phys
February 2023
Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Bimetallic niobium-doped aluminum clusters, NbAl ( = 3-12), are investigated through a synergetic combination of size-selected anion photoelectron spectroscopy and theoretical calculations. It is found that the dominant structures of NbAl anions with = 3-8 can be described by gradually adding Al atoms to the NbAl core. Starting from = 9, the lowest-energy geometric structures of NbAl transform into bilayer structures.
View Article and Find Full Text PDFMaterials (Basel)
December 2022
School of Mechanical Engineering, Shenyang University of Technology, Shenyang 110870, China.
The TC4/AlSi12 bimetallic structures (BS) with Nb interlayer transition were fabricated by laser additive manufacturing (LAM). The results showed that the TC4/AlSi12 BS with Nb interlayer prepared with optimized process parameters can be divided into three regions (the TC4 region, Nb region and the AlSi12 region) and two interfaces (the TC4/Nb interface and the Nb/AlSi12 interface). The high melting point (Ti, Nb) solid solution formed in the Nb region acted as a diffusion barrier between the TC4 alloy and the AlSi12 alloy, thereby effectively inhibiting the formation of Ti-Al intermetallic compounds (IMCs).
View Article and Find Full Text PDFMaterials (Basel)
October 2022
State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001, China.
The NbAlC MAX phase can be regarded as a TMC structure with stacking faults, which has great potential as a novel solid hydrogen storage material. Herein, we used ab initio calculations for understanding the hydrogen incorporation into NbAlC MAX phases, including equilibrium structural characteristics, energy changes, electronic structures, bonding characteristics, and diffusion paths. According to the calculated results, H has thermal stability in the interstice of the Nb-Al layer, and the most probable insertion site is an octahedron (3-site) composed of three Nb atoms and three Al atoms.
View Article and Find Full Text PDFLangmuir
March 2022
Department of Engineering Physics, Air Force Institute of Technology, 2950 Hobson Way, Wright-Patterson Air Force Base, Ohio 45433, United States.
High-entropy alloys (HEAs) manufactured with refractory elements are candidates for high-temperature structural applications. To enhance our understanding of oxidation in these complex systems, the early stages of oxidation on the surface of AlNbTaTiZr were studied using density functional theory and thermodynamic modeling. Surface slabs were generated from bulk configurations sampled from equilibrium using a multicell Monte Carlo method for phase prediction.
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