A5043170405- Advanced Chemical Physics Studies
- Hydrogen Storage and Materials
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Ammonia Synthesis and Nitrogen Reduction
- Molecular spectroscopy and chirality
- Advanced NMR Techniques and Applications
- Hybrid Renewable Energy Systems
- Synthesis and Properties of Aromatic Compounds
- Electron Spin Resonance Studies
- Magnetism in coordination complexes
- Free Radicals and Antioxidants
- Molecular Spectroscopy and Structure
- Microbial Natural Products and Biosynthesis
- Nanomaterials for catalytic reactions
- Carbon dioxide utilization in catalysis
- Asymmetric Hydrogenation and Catalysis
- Machine Learning in Materials Science
- Spectroscopy and Quantum Chemical Studies
- Catalytic Processes in Materials Science
- Crystallography and molecular interactions
- MXene and MAX Phase Materials
- Metabolomics and Mass Spectrometry Studies
- Zeolite Catalysis and Synthesis
- Catalytic C–H Functionalization Methods
Xiamen University
2016-2025
Anhui Normal University
2021
Xiamen University of Technology
2015
Fudan University
2012
Dalian Institute of Chemical Physics
2012
Chinese Academy of Sciences
2009-2012
Collaborative Innovation Center of Chemistry for Energy Materials
2007-2012
Science and Technology on Surface Physics and Chemistry Laboratory
2012
Lanzhou Institute of Chemical Physics
2009
Heze University
2009
The development of cost-effective and highly efficient catalysts is scientific importance practical need in the conversion utilization clean energy. One strategies fulfilling that demand to achieve high exposure a catalytically functional noble metal reactants maximize its efficiency. We report herein single-atom alloy (SAA) made atomically dispersed Pt on surface Ni particles (Pt surrounded by atoms) exhibits improved catalytic activity hydrolytic dehydrogenation ammonia–borane, promising...
Alkali metals have been widely employed as catalyst promoters; however, the promoting mechanism remains essentially unclear. Li, when in imide form, is shown to synergize with 3d transition or their nitrides TM(N) spreading from Ti Cu, leading universal and unprecedentedly high catalytic activities NH3 decomposition, among which Li2NH-MnN has an activity superior that of highly active Ru/carbon nanotube catalyst. The catalysis fulfilled via two-step cycle comprising: 1) reaction Li2NH form...
Metal-oxide-supported Ru catalysts, typically in the form of particles dispersed on oxides, have emerged as most promising catalysts for ammonia synthesis reaction. Generally, are regarded catalytically active components and mainly responsible formation during synthesis. Here we show that subnano clusters Sm2O3 (Ru/Sm2O3) favor surface hydride (Sm–H) species under reaction conditions, which can trigger activation The synergy boosts activity relative to alone affords yields high 90.1–100%...
Abstract The natural DNA double helix consists of two strands nucleotides that are held together by multiple hydrogen bonds. Here we propose to build an artificial from fragments connected covalent linkages therein, but with halogen bonding as the driving force for self-assembling helix. We succeed in building such a both solution and solid state, using bilateral N -( p -iodobenzoyl)alanine based amidothiourea which its folded cis -form allows crossed C−I···S bonds lead right- or left-handed...
Marvelous natures of alkali and alkaline earth metal hydrides in catalyzing chemical transformations are being discovered. However, the synthesis (sub)nanostructured hydrides, critically important to enhance their catalytic performances, is yet a very challenging task. Herein, we develop highly reactive heterogeneous catalyst comprising atomically dispersed barium on MgO support with an ultrahigh loading up 20 wt% via convenient preparation method involving liquid-ammonia impregnation...
We perform a systematic investigation of how the B3LYP/6-311+G(2d,p) calculated 13C nuclear magnetic shielding constants depend on 6-31G(d)-optimized geometries for set 18 molecules with various chemical environments. For absolute shieldings, Hartree-Fock (HF)-optimized lead to mean deviation (MAD) 5.65 ppm, while BLYP- and B3LYP-optimized give MADs 13.07 10.14 respectively. shifts, HF, BLYP B3LYP 2.36, 5.80, 4.43 find that deshielding tendency can be effectively compensated by using...
We present a systematic density functional investigation on the prediction of 13C, 15N, 17O, and 19F NMR properties 23 molecules with 21 functionals. Extensive comparisons are made for both 13C magnetic shieldings chemical shifts respect to gas phase experimental data best CCSD(T) results. find that OPBE OPW91 exchange-correlation functionals perform significantly better than some popular such as B3LYP PBE1PBE, even surpassing, in many cases, standard wavefunction-based method MP2. Further...
Amino alcohol–CuII catalyst: Highly enantioselective Henry reactions between aromatic aldehydes and nitromethane have been developed. The were catalyzed by an easily available operationally simple amino alcohol–copper(II) catalyst (see scheme). In total, 38 substrates tested the R-configured products obtained in good yields with excellent enantioselectivities. Detailed facts of importance to specialist readers are published as "Supporting Information". Such documents peer-reviewed, but not...
LiNH2 decomposes to NH3 rather than N2 and H2 because of a severe kinetic barrier in NHx (x = 1, 2) coupling. In the presence Ru, however, drastic enhancement formation is obtained, which enables LiNH2-Ru composite act as highly active catalyst for decomposition. Experimental theoretical investigations indicate that Li creates NHx-rich environment Ru mediates electron transfer facilitating A strategy catalytic material design thus proposed.
Selective hydrogenation of alkynes to alkenes requires a catalytic site with suitable electronic properties for modulating the adsorption and conversion alkyne, alkene as well dihydrogen. Here, we report complex palladium hydride, CaPdH2, featured by electron-rich [PdH2]δ- sites that are surrounded Ca cations interacts C2H2 C2H4 via σ-bonding Pd unusual cation-π interaction Ca, resulting in much weaker chemisorption than those metal catalysts. Concomitantly, dissociation H2 C2Hx (x = 2-4)...
(N,N-Dimethylaminoxy)trifluorosilane, F3SiONMe2 (1), was prepared by the reaction of LiONMe2 with SiF4 in Me2O at −96 °C as a colorless, air-sensitive liquid, which identified gas-phase IR spectroscopy and NMR nuclei 1H, 13C, 15N, 17O, 19F, 29Si. The geometry 1, determined electron diffraction analysis refined Cs symmetry, is influenced weak attractive interactions between Si N: Si···N 2.273(17) Å, Si−O−N 94.3(9)°, [Si−O 1.619(8) N−O 1.479(7) O−Si−Fin-plane 104.1(10)°, O−Si−Fout-of-plane...
Abstract Calculation of large complex systems remains to be a great challenge, where there is always trade‐off between accuracy and efficiency. Recently, we proposed the extended our own n‐layered integrated molecular orbital (ONIOM) method (XO) (Guo, Wu, Xu, Chem. Phys. Lett . 2010 , 498 203) which surmounts some inherited limitations popular ONIOM by introducing inclusion‐exclusion principle used in fragmentation methods. The present work sets up general guidelines for construction good XO...
We present a protocol that combines the support vector machine (SVM) model with accurate 13C chemical shift calculations at xOPBE/6-311+G(2d,p) level of theory, denoted as SVM-M (i.e., SVM for magnetic property). show here this is versatile tool identifying structural and stereochemical assignment complex organic compounds high confidence. Of particular significance that, by utilizing dual role decision values in SVM, provides an yet efficient solution to simultaneously handle classification...
A new Karplus equation for pseudorotating five-membered rings is derived by expanding calculated NMR spin−spin coupling constants (SSCCs) J as a function J(q,φ) of the puckering amplitude q and pseudorotational phase angle φ. The approach was tested cyclopentane but equally applicable to ribose sugars other biochemically interesting rings. It based on calculation conformational potential V(q,φ), which in case determined at MBPT(2)/cc-pVTZ level theory. Cyclopentane free pseudorotor (barriers...
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Hydrogen uptake and release in arene-cycloalkane pairs provide an attractive opportunity for on-board off-board hydrogen storage. However, the efficiency of currently is limited by unfavorable thermodynamics release. It shown here that can be optimized replacement H -OH group cyclohexanol phenol with alkali or alkaline earth metals. The enthalpy change upon dehydrogenation decreases substantially, which correlates delocalization oxygen electron to benzene ring phenoxides. Theoretical...
Materials for hydrogen storage have been extensively explored a few decades. Thousands of materials synthesized and tested; however, systems could meet the practical requirements. Metalorganic hydrides discovered recently offer new opportunities. It is, extremely time-consuming inefficient to experimentally screen potential from large variety metal cations organic anions. In present study, we performed wide-ranging theoretical predictions screened more than 90 metalorganic hydrides; 20 them...