Insight into the Activity and Stability of Transition-Metal Atoms Embedded in MnO for Triiodide Reduction Reaction

2019 ◽  
Vol 7 (23) ◽  
pp. 19303-19310
Author(s):  
Suxia Liang ◽  
Jinwen Hu ◽  
Chao Zhu ◽  
Xuedan Song ◽  
Heming Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Reduction Reaction ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Insight Into

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.

Double transition metal atoms anchored on Graphdiyne as promising catalyst for electrochemical nitrogen reduction reaction

2021 ◽  
Vol 77 ◽  
pp. 244-251
Author(s):  
Lakshitha Jasin Arachchige ◽  
Yongjun Xu ◽  
Zhongxu Dai ◽  
Xiao Li Zhang ◽  
Feng Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Reduction Reaction ◽  
Nitrogen Reduction ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Double 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

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.

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.

Using the NN dipole as a theoretical indicator for estimating the electrocatalytic performance of active sites in the nitrogen reduction reaction: single transition metal atoms embedded in two dimensional phthalocyanine

2020 ◽  
Vol 8 (7) ◽  
pp. 3598-3605 ◽  
Author(s):  
Fangfang Liu ◽  
Luying Song ◽  
Yunxia Liu ◽  
Fangfang Zheng ◽  
Lu Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Triple Bond ◽  
Active Sites ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Metal Atoms ◽  
Electrocatalytic Performance ◽  
Transition Metal Atoms ◽  
Single Transition

The dipole of the NN triple bond in an adsorbed N2 molecule as an efficient theoretical indicator for estimating NRR activities.

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