scholarly journals First-principles study of the effect of compressive strain on oxygen adsorption in Pd/Ni/Cu-alloy-core@Pd/Ir-alloy-shell catalysts

2019 ◽  
Vol 43 (21) ◽  
pp. 8195-8203 ◽  
Author(s):  
Jeffrey Roshan De Lile ◽  
So Young Lee ◽  
Hyoung-Juhn Kim ◽  
Chanho Pak ◽  
Seung Geol Lee
Keyword(s):  
First Principles ◽  
Compressive Strain ◽  
Oxygen Adsorption ◽  
Surface Alloying ◽  
Ligand Effect ◽  
Alloying Effect ◽  
Band Center ◽  
Center Shift ◽  
First Principles Study ◽  
Cu Alloy

Through synergism between the ligand effect, the d-band center shift, and the surface alloying effect, the Pd3CuNi@PdIr catalyst exhibits the poorest dioxygen adsorption and, consequently, the best catalytic ORR performance.

scholarly journals Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4945
Author(s):  
Li-Hua Qu ◽  
Xiao-Long Fu ◽  
Chong-Gui Zhong ◽  
Peng-Xia Zhou ◽  
Jian-Min Zhang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Compressive Strain ◽  
Oxygen Adsorption ◽  
Strain Engineering ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Calculation Results ◽  
Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

First-principles study of atomic oxygen adsorption on boron-substituted graphite

2008 ◽  
Vol 602 (1) ◽  
pp. 37-45 ◽  
Author(s):  
Qianku Hu ◽  
Qinghua Wu ◽  
Guang Sun ◽  
Xiaoguang Luo ◽  
Zhongyuan Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Atomic Oxygen ◽  
Oxygen Adsorption ◽  
First Principles Study ◽  
Atomic Oxygen Adsorption

Widely tunable and anisotropic charge carrier mobility in monolayer tin(ii) selenide using biaxial strain: a first-principles study

2017 ◽  
Vol 5 (5) ◽  
pp. 1247-1254 ◽  
Author(s):  
Mei Zhou ◽  
Xiaobin Chen ◽  
Menglei Li ◽  
Aijun Du
Keyword(s):  
Charge Carrier ◽  
Transport Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Compressive Strain ◽  
Charge Carrier Mobility ◽  
Biaxial Strain ◽  
First Principles Study ◽  
Biaxial Tensile

Our first-principles study demonstrate that biaxial tensile/compressive strain is vital in manipulating transport properties of monolayer SnSe.

Surface relaxation and oxygen adsorption behavior of different SiC polytypes: a first-principles study

2010 ◽  
Vol 22 (26) ◽  
pp. 265003 ◽  
Author(s):  
Junjie Wang ◽  
Litong Zhang ◽  
Qingfeng Zeng ◽  
Gérard L Vignoles ◽  
Laifei Cheng
Keyword(s):  
First Principles ◽  
Oxygen Adsorption ◽  
Adsorption Behavior ◽  
Surface Relaxation ◽  
First Principles Study

First-principles study of oxygen adsorption on Fe(110) surface

2012 ◽  
Vol 258 (22) ◽  
pp. 8484-8491 ◽  
Author(s):  
Xiaochao Tan ◽  
Jicheng Zhou ◽  
Yinqiao Peng
Keyword(s):  
First Principles ◽  
Oxygen Adsorption ◽  
First Principles Study
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