Ag 10 Ti 28 ‐Oxo Cluster Containing Single‐Atom Silver Sites: Atomic Structure and Synergistic Electronic Properties

2019 ◽  
Vol 58 (32) ◽  
pp. 10932-10935 ◽  
Author(s):  
Shuai Chen ◽  
Zhe‐Ning Chen ◽  
Wei‐Hui Fang ◽  
Wei Zhuang ◽  
Lei Zhang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
Single Atom

Ag 10 Ti 28 ‐Oxo Cluster Containing Single‐Atom Silver Sites: Atomic Structure and Synergistic Electronic Properties

2019 ◽  
Vol 131 (32) ◽  
pp. 11048-11051 ◽  
Author(s):  
Shuai Chen ◽  
Zhe‐Ning Chen ◽  
Wei‐Hui Fang ◽  
Wei Zhuang ◽  
Lei Zhang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
Single Atom

Single-atom alloy catalysts: structural analysis, electronic properties and catalytic activities

2021 ◽  
Author(s):  
Tianjun Zhang ◽  
Andrew G. Walsh ◽  
Jihong Yu ◽  
Peng Zhang
Keyword(s):  
Structural Analysis ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Single Atom ◽  
Structure Property ◽  
Catalytic Activities ◽  
Structure Property Relationship ◽  
Relationship Of ◽  
Alloy Catalysts ◽  
Single Atom Alloy

The structure–property relationship of single-atom alloy catalysts is reviewed from the perspective of atomic structure analysis, electronic properties, and catalytic activities.

scholarly journals Adjusting the electronic properties and contact types of graphene/F-diamane-like C4F2 van der Waals heterostructure: a first principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (60) ◽  
pp. 37981-37987
Author(s):  
Thi-Nga Do ◽  
Son-Tung Nguyen ◽  
Cuong Q. Nguyen
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Study ◽  
Van Der Waals Heterostructure

We perform a first principles study to investigate the atomic structure, electronic properties and contact types of the graphene/F-diamane-like C4F2 heterostructure.

Atomic structure, stability and electronic properties of S(Al2CuMg)/Al interface: A first-principles study

2018 ◽  
Vol 93 ◽  
pp. 329-337 ◽  
Author(s):  
Xingzhi Pang ◽  
Wenchao Yang ◽  
Jianbing Yang ◽  
Mingjun Pang ◽  
Yongzhong Zhan
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
Structure Stability ◽  
First Principles Study

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO
Keyword(s):  
Genetic Algorithm ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Ground State ◽  
First Principles ◽  
Cluster Size ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Ground State Structures ◽  
Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

A rational study on the geometric and electronic properties of single-atom catalysts for enhanced catalytic performance

Nanoscale ◽  
2020 ◽  
Vol 12 (45) ◽  
pp. 23206-23212
Author(s):  
Qi Xue ◽  
Yi Xie ◽  
Simson Wu ◽  
Tai-Sing Wu ◽  
Yun-Liang Soo ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Single Atom ◽  
Geometric And Electronic Properties

We investigate the geometric and electronic properties of single-atom catalysts (SACs) for electrocatalytic CO2 reduction reaction (eCO2RR).

Atomic structure and electronic properties ofNi3Al(111)and (011) surfaces

2007 ◽  
Vol 76 (4) ◽  
Author(s):  
L. Jurczyszyn ◽  
A. Krupski ◽  
S. Degen ◽  
B. Pieczyrak ◽  
M. Kralj ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Atomic Structure
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