The adsorption and diffusion behavior of noble metal adatoms (Pd, Pt, Cu, Ag and Au) on a MoS2 monolayer: a first-principles study

2017 ◽  
Vol 19 (31) ◽  
pp. 20713-20722 ◽  
Author(s):  
Ping Wu ◽  
Naiqiang Yin ◽  
Peng Li ◽  
Wenjing Cheng ◽  
Min Huang
Keyword(s):  
Noble Metal ◽  
First Principles ◽  
Energy Barriers ◽  
Diffusion Behavior ◽  
First Principles Study ◽  
Mos2 Monolayer ◽  
And Diffusion

Cu/Pd/Cu adatoms diffuse on a MoS2 monolayer with higher energy barriers and lower mobilities than those of Ag/Au adatoms.

scholarly journals Stress effects on stability and diffusion behavior of sulfur impurity in nickel: A first-principles study

2014 ◽  
Vol 90 ◽  
pp. 137-142 ◽  
Author(s):  
Nan Dong ◽  
Caili Zhang ◽  
Hui Liu ◽  
Juan Li ◽  
Xiaolei Wu ◽  
...  
Keyword(s):  
First Principles ◽  
Diffusion Behavior ◽  
Stress Effects ◽  
First Principles Study ◽  
And Diffusion

Hydrogen adsorption on and diffusion through MoS2 monolayer: First-principles study

2012 ◽  
Vol 37 (19) ◽  
pp. 14323-14328 ◽  
Author(s):  
Eugene Wai Keong Koh ◽  
Cheng Hsin Chiu ◽  
Yao Kun Lim ◽  
Yong-Wei Zhang ◽  
Hui Pan
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Study ◽  
Mos2 Monolayer ◽  
And Diffusion

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Adsorption and Diffusion of Lithium and Sodium on Defective Rhenium Disulfide: A First Principles Study

2018 ◽  
Vol 10 (6) ◽  
pp. 5373-5384 ◽  
Author(s):  
Sankha Mukherjee ◽  
Avinav Banwait ◽  
Sean Grixti ◽  
Nikhil Koratkar ◽  
Chandra Veer Singh
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
And Diffusion

scholarly journals First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 18823-18834
Author(s):  
E. E. Hernández-Vázquez ◽  
F. Munoz ◽  
S. López-Moreno ◽  
J. L. Morán-López
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
P Adsorption ◽  
First Principles Study ◽  
And Diffusion

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

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