Geometric and Electronic Engineering of Atomically Dispersed Copper-Cobalt Diatomic Sites for Synergistic Promoting Bifunctional Oxygen Electrocatalysis in Zinc-Air Batteries.
Sign Up to like & getrecommendations! Published in 2023 at "Advanced materials"
DOI: 10.1002/adma.202300905
Abstract: The development of rechargeable zinc-air batteries is heavily dependent on bifunctional oxygen electrocatalysts to offer exceptional oxygen reduction/evolution reaction (ORR/OER) activities. However, the design of such electrocatalysts with high activity and durability is challenging. Herein,… read more here.
Keywords: zinc air; geometric electronic; bifunctional oxygen; oxygen ... See more keywords
Manipulating the Geometric and Electronic Structures of Manganese Nitrides for Ammonia Synthesis
Sign Up to like & getrecommendations! Published in 2020 at "ChemCatChem"
DOI: 10.1002/cctc.201902383
Abstract: Manganese (Mn) nitrides are important nitrogen (N) carriers for small‐scale intermittent ammonia (NH3) synthesis. However, only 3∼8 % of lattice N are converted into NH3. In this study, the geometric and electronic structures of well‐defined Mn4N… read more here.
Keywords: manganese nitrides; electronic structures; geometric electronic; structures manganese ... See more keywords
Geometric and Electronic Structural Engineering of Isolated Ni Single Atoms for a Highly Efficient CO2 Electroreduction.
Sign Up to like & getrecommendations! Published in 2023 at "Small"
DOI: 10.1002/smll.202300049
Abstract: Tuning the coordination environment and geometric structures of single atom catalysts is an effective approach for regulating the reaction mechanism and maximize the catalytic efficiency of single-atom centers. Here, a template-based synthesis strategy is proposed… read more here.
Keywords: electronic structural; single atom; geometric electronic; co2 ... See more keywords
Probing the Geometric and Electronic Effects of Aluminum–Magnesium Clusters on Reactivity Toward Oxygen
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Cluster Science"
DOI: 10.1007/s10876-020-01803-w
Abstract: In this work, we perform detailed density functional theory (DFT) calculations to systematically study the composition-dependent structural, thermodynamic and electronic properties of Mg–Al alloy clusters with 55 atoms. It is found that the Al-rich clusters,… read more here.
Keywords: oxygen; adsorption; probing geometric; effects aluminum ... See more keywords
Geometric, electronic, magnetic and catalytic properties of carbon deposited on metal embedded graphene
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.09.025
Abstract: Abstract Based on the first-principles of density-functional theory (DFT), the effects of deposited C atoms on the geometric stability, electronic structure and magnetic property of metal embedded graphene (M-graphene, M = Pt, Ni and Al) systems are… read more here.
Keywords: metal embedded; metal; embedded graphene; geometric electronic ... See more keywords
A first-principles study of Ag clusters adsorption on porphyrin-like N4CNT: Geometric and electronic properties
Sign Up to like & getrecommendations! Published in 2021 at "Surfaces and Interfaces"
DOI: 10.1016/j.surfin.2021.101229
Abstract: Abstract Using first-principles theory, this paper investigates the Agn-clustering (n=1∼4) effect on the geometric and electronic behaviors of N4-CNT. The band structure, density of state, total charge density, charge density difference and frontier molecular orbital… read more here.
Keywords: cnt; first principles; geometric electronic; density ... See more keywords
Molybdenum Carbide: Controlling the Geometric and Electronic Structure of Noble Metals for the Activation of O-H and C-H Bonds.
Sign Up to like & getrecommendations! Published in 2019 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.9b00182
Abstract: In the field of heterogeneous catalysis, transition metal carbides (TMCs) have attracted growing and extensive attention as a group of important catalytic materials for a variety of energy-related reactions. Due to the incorporation of carbon… read more here.
Keywords: carbide; metal; geometric electronic; activation ... See more keywords
[Pt17(CO)12(PPh3)8]n+ (n = 1, 2): Synthesis and Geometric and Electronic Structures
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b00978
Abstract: Recently, platinum (Pt) clusters have attracted attention as miniaturized fuel-cell redox catalysts. Although Pt clusters can be synthesized with atomic accuracy using carbon monoxide (CO) and phosphine as ligands, few studies have examined their electronic… read more here.
Keywords: electronic structures; geometric electronic; pt17 pph3; spectroscopy ... See more keywords
Geometric and Electronic Effects Contributing to N2 Dissociation Barriers on a Range of Active Sites on Ru Nanoparticles
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b09563
Abstract: Density functional theory calculations have been used to calculate activation barriers for N2 dissociation on a range of possible active sites on ruthenium nanoparticles, including step, edge and planar sites. Variations in activation barriers are… read more here.
Keywords: active sites; effects contributing; geometric electronic; contributing dissociation ... See more keywords
Multimolecular Complexes of CL-20 with Nitropyrazole Derivatives: Geometric, Electronic Structure, and Stability
Sign Up to like & getrecommendations! Published in 2019 at "ACS Omega"
DOI: 10.1021/acsomega.9b01595
Abstract: The multimolecular complexes formed between 2,4,6,8,10,12-hexanitro-2,4,6,6,8,10,12-hexaazaisowurtzitane (CL-20) and nitropyrazole compounds were investigated using B3LYP-D3/6-311G(d,p) and B97-3c methods. CL-20 in these complexes was surrounded by methyl, nitro, and amino derivatives of 4-nitropyrazole. The influence of substituents… read more here.
Keywords: complexes nitropyrazole; electronic structure; nitropyrazole derivatives; derivatives geometric ... See more keywords
A rational study on the geometric and electronic properties of single-atom catalysts for enhanced catalytic performance.
Sign Up to like & getrecommendations! Published in 2020 at "Nanoscale"
DOI: 10.1039/d0nr06006b
Abstract: We investigate the geometric and electronic properties of single-atom catalysts (SACs) within metal-organic frameworks (MOFs) with respect to electrocatalytic CO2 reduction as a model reaction. A series of mid-to-late 3d transition metals have been immobilised… read more here.
Keywords: atom catalysts; study; properties single; geometric electronic ... See more keywords