Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts

2018 ◽  
Vol 20 (32) ◽  
pp. 21095-21104 ◽  
Author(s):  
Yashpal Singh ◽  
Seoin Back ◽  
Yousung Jung
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction ◽  
Surface Activation ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Computational Exploration ◽  
Single Transition ◽  
Potential Oxygen

Surface activation of 2D borophane for oxygen reduction and evolution reactions is demonstrated with the help of substitutional transition metal doping.

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Catalytically Active ◽  
Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

Graphdiyne coordinated transition metals as single-atom catalysts for nitrogen fixation

2020 ◽  
Vol 22 (17) ◽  
pp. 9216-9224 ◽  
Author(s):  
Zhen Feng ◽  
Yanan Tang ◽  
Weiguang Chen ◽  
Yi Li ◽  
Renyi Li ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
Transition Metals ◽  
Single Atom ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

2D graphdiyne is a superior candidate for dispersing single transition metal atoms, which can be used as SACs for nitrogen fixation.

Surface coordination chemistry of graphene: Understanding the coordination of single transition metal atoms

2020 ◽  
Vol 422 ◽  
pp. 213469 ◽  
Author(s):  
Daniel Grasseschi ◽  
Walner Costa Silva ◽  
Ronald de Souza Paiva ◽  
Leon Diez Starke ◽  
Arley Sena do Nascimento
Keyword(s):  
Coordination Chemistry ◽  
Transition Metal ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

scholarly journals Theoretical Screening of Single Transition Metal Atoms Embedded in MXene Defects as Superior Electrocatalyst of Nitrogen Reduction Reaction

Small Methods ◽  
2019 ◽  
Vol 3 (11) ◽  
pp. 1900337 ◽  
Author(s):  
Lei Li ◽  
Xingyong Wang ◽  
Haoran Guo ◽  
Ge Yao ◽  
Haibo Yu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Reduction Reaction ◽  
Nitrogen Reduction ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

Molecular Orbital Studies on the Interaction of Single Transition Metal Atoms with NH3 and H2O Ligands

1981 ◽  
Vol 36 (4) ◽  
pp. 347-353
Author(s):  
H. Itoh ◽  
G. Ertl ◽  
A. B. Kunz
Keyword(s):  
Transition Metal ◽  
Bond Formation ◽  
Lone Pair ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition ◽  
Adsorptive Properties ◽  
Occupied Orbital ◽  
Good Agreement ◽  
Mo Theory

The bond formation of 3d-metal atoms (Cr, Fe, Ni, Cu) with NH3 and H2O is investigated by an ab initio MO theory. In the case of NH3, coupling occurs mainly through the HOMO 3a1-levels ≙ (N lone pair), whereas with H2O the main contribution arises from σ-bond formation of the second highest occupied orbital (3a1 ≙O2pz). Results on the bond energies, electron populations and orbital energies are in qualitatively good agreement with experimental data on the adsorptive properties of these molecules on transition metal surfaces

scholarly journals Local Decomposition of Hybridization Functions: Chemical Insight into Correlated Molecular Adsorbates

2021 ◽  
Author(s):  
Marc Philipp Bahlke ◽  
Michaela Schneeberger ◽  
Carmen Herrmann
Keyword(s):  
Transition Metal ◽  
Kondo Effect ◽  
Valuable Insight ◽  
Cluster Approach ◽  
Molecular Adsorbates ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Ligand Free ◽  
Single Transition ◽  
Insight Into

Hybridization functions are an established tool for investigating the coupling between a correlated subsystem (often a single transition metal atom) and its uncorrelated environment (the substrate and any ligands present). The hybridization function can provide valuable insight into why and how strong correlation features such as the Kondo effect can be chemically controlled in certain molecular adsorbates. To deepen this insight, we introduce a local decomposition of the hybridization function, based on a truncated cluster approach, enabling us to study individual effects on this function coming from specific parts of the systems (e.g., the surface, ligands, or parts of larger ligands). It is shown that a truncated-cluster approach can reproduce the Co 3<em>d</em> and Mn 3<em>d</em> hybridization functions from periodic boundary conditions in Co(CO)<sub>4</sub>/Cu(001) and MnPc/Ag(001) qualitatively well. By locally decomposing the hybridization functions, it is demonstrated at which energies the transition metal atoms are mainly hybridized with the substrate or with the ligand. For the Kondo-active the 3d<sub>x2−y2</sub> orbital in Co(CO)<sub>4</sub>/Cu(001), the hybridization function at the Fermi energy is substrate-dominated, so we can assign its enhancement compared with ligand-free Co to an indirect effect of ligand–substrate interactions. In MnPc/Ag(001), the same is true for the Kondo-active orbital, but for two other orbitals, there are both direct and indirect effects of the ligand, together resulting in such strong screening that their potential Kondo activity is suppressed. A local decomposition of hybridization functions could also be useful in other areas, such as analyzing the electrode self-energies in molecular junctions.

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