A5053106534- Nanocluster Synthesis and Applications
- Advanced Photocatalysis Techniques
- Molecular Junctions and Nanostructures
- Electrocatalysts for Energy Conversion
- Organic Electronics and Photovoltaics
- Photochemistry and Electron Transfer Studies
- Advanced Nanomaterials in Catalysis
- Gold and Silver Nanoparticles Synthesis and Applications
- Quantum Dots Synthesis And Properties
- Synthesis and Biological Evaluation
- TiO2 Photocatalysis and Solar Cells
- Electrochemical Analysis and Applications
- Advanced battery technologies research
- MXene and MAX Phase Materials
- GaN-based semiconductor devices and materials
- Copper-based nanomaterials and applications
- Catalysts for Methane Reforming
- 2D Materials and Applications
- Water Quality Monitoring Technologies
- Iron oxide chemistry and applications
- Chromatography in Natural Products
- Carbon dioxide utilization in catalysis
- Nonlinear Optical Materials Studies
- Polyoxometalates: Synthesis and Applications
- Gas Sensing Nanomaterials and Sensors
Beijing Computational Science Research Center
2017-2024
Rajalakshmi Engineering College
2024
University of Science and Technology Beijing
2020-2023
Foshan University
2020
Bharathiar University
2011-2014
This review describes recent advances in two-dimensional MoS<sub>2</sub> nanosheets and their composite materials for understanding high-electrocatalytic performance HER ORR.
This review aims at providing an overview of the interactions between Pt and supports from experimental theoretical results, in hope correlating metal–support with activity durability catalysts fuel cells.
It is challenging to control the catalyst activation and deactivation by removal addition of only one central atom, as it almost impossible precisely abstract an atom from a conventional analyze its catalysis. Here we report that loss in Au25 (resulting Au24 ) enhances catalytic activity oxidation methane compared original . More importantly, can be readily switched through shuttling into out This work will serve starting point for design rules on how performance alteration.
Abstract The assembly of atomically precise metal nanoclusters offers exciting opportunities to gain fundamental insights into the hierarchical nanoparticles. However, it is still challenging control individual at a molecular or atomic level. Herein, we report dimeric Au 25 (PET) 18 (PET=2‐phenylethanethiol), where two monomers are bridged together by Ag atoms form 2 50 36 dimer. dimer unique mesomer, which has not been found in any other chiral nanoclusters. Furthermore, distinct from...
Synergistic effects from interfacial engineering of 1T-MoS<sub>2</sub> and CNTs endow composites with higher activity stability towards HER.
Fluoranthene and benzo[k]fluoranthene-based oligoarenes are good candidates for organic light-emitting diodes (OLEDs). In this work, the electronic structure optical properties of fluoranthene, benzo[k]fluoranthene, their derivatives have been studied using quantum chemical methods. The ground-state structures were optimized density functional theory (DFT) lowest singlet excited state was time-dependent (TD-B3LYP) configuration interaction singles (CIS) On basis ground- excited-state...
Charge transport properties of thiophene, thiazole and thiazolothiazole based oligomers have been studied using electronic structure calculations. The charge parameters such as transfer integral site energy are calculated through matrix elements Kohn–Sham Hamiltonian. reorganization for the presence excess positive negative charges rate from Marcus theory used to find mobility carriers. effect structural fluctuations on was polaron hopping model. Theoretical results show that oligomers,...
First-principles calculations were carried out to understand how anionic isovalent-atom doping affects the electronic structures and optical properties of α-MoO3. The effects sulphur selenium at three unique oxygen sites (Ot, Oa, Ot) α-MoO3 examined. We found that valence p orbitals Sulphur/Selenium dopant atoms give rise impurity bands above band maximum in structure number doped material depends on specific local chemical environment dopants MoO3. enhanced absorptions S- Se-doped MoO3...
Band-diagram-based perspective and guidance for designing screening high-performance bifunctional catalysts water-electrolysis are developed based on the case study of "FeP" electrodes.
First-principles calculations were carried out to explore the surface energies and electronic properties of α-Fe<sub>2</sub>O<sub>3</sub> slabs. Further, enhance photocatalytic activity Fe<sub>2</sub>O<sub>3</sub>, an alternative effective strategy was examine Fe<sub>2</sub>O<sub>3</sub>-based heterostructures.
In the present work, coadsorption of 4-(7-{10-[bis(4-hydroxy-phenyl)-amino]-anthracen-9-ylethynyl}-2-octyl-2H-benzotriazol-4-yl)-benzoic acid (TY6) dye and chenodeoxycholic (CDCA) coadsorbent on anatase TiO2(001) surface as crucial components a high-performance dye-sensitized solar cell (DSSC) has been investigated using density functional theory. Our results show that CDCA plays an active role not only in stabilizing dye/oxide system but also preventing tensile stress induced by monolayer....
Abstract It is challenging to control the catalyst activation and deactivation by removal addition of only one central atom, as it almost impossible precisely abstract an atom from a conventional analyze its catalysis. Here we report that loss in Au 25 (resulting 24 ) enhances catalytic activity oxidation methane compared original . More importantly, can be readily switched through shuttling into out This work will serve starting point for design rules on how performance alteration.
Atomically precise metal clusters have gained academic interest for correlating their properties with crystallographic structures at an atomic level. However, these usually suffer from poor stability, precluding industrial applications. Here, we overcome the limitation by constructing heterogeneous cluster catalysts, in which are firmly affixed to framework of SiO2 aerogel means synergism between surface and oxygen aerogel, thereby significantly suppressing potential aggregation...
Owing to their importance of quantum dot-sensitized solar cells (QDSSCs), a novel system with atomically precise MgO nanoclusters atop the TiO2(001) surface was designed on basis first-principles studies. In present study, MgO-QD/TiO2 heterojunction for several geometries, more specifically 2 × MgO/TiO2 in (001) plane, using calculations. this work, normalized adsorption and aggregation energies, partial density states, alignment QD-HOMO LUMO values, optical absorption characteristics,...
Oriental Journal of Chemistry is a peer reviewed quarterly research journal pure and applied chemistry. It publishes standard papers in almost all thrust areas current chemistry academic commercial importance. provides platform for rapid publication quality papers, reviews letters. abstracted indexed reputed National International agencies.
Abstract The theoretical investigations have been carried out on the discotic liquid crystalline molecules, 2,3,6,7‐tetrakis‐hexyloxy‐9,16‐diaza‐dibenzo[a,c]phenazine (THDDP) and different substituted 2,3,6,7‐tetrakis‐hexyloxy‐dibenzo[a,c]phenazine (THDP) to study their charge transport optical properties. key parameters of such as transfer integrals site energies calculated from matrix elements Kohn‐Sham Hamiltonian. reorganization energy for presence excess rate Marcus theory used find...
We investigate a series of phenothiazine (PT)-based organic dyes by adopting different donors and donor substitution positions as photosensitisers for application in dye-sensitised solar cells (DSSCs). First-principles calculations reveal systematic improvements key parameters including light-harvesting efficiency, redox potential, electron injection non-linear optical properties with substitutions. The non-planar structure also suppresses dye aggregation reduces the rate internal charge...
AbstractThe structural, optical and ionic properties of thieno[3,4-b]pyrazine (TP) analogues have been studied using quantum chemical methods. The density functional theory (DFT) time-dependent (TD-DFT) methods were employed to optimise the ground- excited-state geometries TP analogues. Based on geometries, absorption emission spectra calculated by TD-DFT method with 6-311G(d,p) basis set. All calculations carried out in gas phase acetonitrile chloroform medium. solvent-phase performed...