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
The geometric-electronic coupled design of diatomic catalyst towards oxygen reduction reaction
Sign Up to like & getrecommendations! Published in 2025 at "Nature Communications"
DOI: 10.1038/s41467-025-60170-0
Abstract: Diatomic catalysts are promising candidates for heterogeneous catalysis, whereas the rational design meets the challenges of numerous optional elements and the correlated alternation of parameters that affect the performance. Herein, we demonstrate a geometric-electronic coupled… read more here.
Keywords: reduction reaction; geometric electronic; design; oxygen reduction ... See more keywords