Effect of particle size and surface structure on adsorption of O and OH on platinum nanoparticles: A first-principles study

2008 ◽  
Vol 77 (7) ◽  
Author(s):  
B. C. Han ◽  
C. R. Miranda ◽  
G. Ceder
Keyword(s):  
Particle Size ◽  
Surface Structure ◽  
Platinum Nanoparticles ◽  
First Principles ◽  
First Principles Study ◽  
Effect Of Particle Size

First-principles study of native defects in bulk Sm2CuO4 and its (001) surface structure

2018 ◽  
Vol 123 (16) ◽  
pp. 161504 ◽  
Author(s):  
Fubao Zheng ◽  
Qinfang Zhang ◽  
Qiangqiang Meng ◽  
Baolin Wang ◽  
Fengqi Song ◽  
...  
Keyword(s):  
Surface Structure ◽  
First Principles ◽  
Native Defects ◽  
First Principles Study

A First-Principles Study of Pd-Pt Nanoclusters and their Hydrogen Adsorption Properties

2012 ◽  
Vol 1446 ◽  
Author(s):  
Teck L. Tan ◽  
Kewu Bai
Keyword(s):  
Particle Size ◽  
First Principles ◽  
Hydrogen Adsorption ◽  
Surface Adsorption ◽  
Expansion Method ◽  
Pt Nanoclusters ◽  
Cluster Expansion Method ◽  
Pt Alloy ◽  
Effect Of Particle Size ◽  
Adsorption Energies

ABSTRACTTo demonstrate the effects of particle size and alloying on hydrogen adsorption on metals, we explore stable configurations of Pd-Pt alloy using a 55-atom cubo-octahedron. Via first-principles based cluster expansion method, we obtained groundstate configurations and show how their hydrogen adsorption energies change with Pd-Pt composition. Comparison with surface adsorption energies further shows the effect of particle size.

First principles study on surface structure and stability of alloyed cementite doped with Cr

2013 ◽  
Vol 100 ◽  
pp. 170-172 ◽  
Author(s):  
Yang Gao ◽  
Zhiqing Lv ◽  
Shuhua Sun ◽  
Minggui Qu ◽  
Zhongping Shi ◽  
...  
Keyword(s):  
Surface Structure ◽  
First Principles ◽  
Structure And Stability ◽  
First Principles Study ◽  
Alloyed Cementite

Surface structure effect on the magnetic anisotropy of Co/Pd (001) thin film: A first principles study

2015 ◽  
Vol 589 ◽  
pp. 252-257 ◽  
Author(s):  
Minyeong Je ◽  
Heechae Choi ◽  
Yubin Hwang ◽  
Kyung-Han Yun ◽  
Yong-Chae Chung
Keyword(s):  
Thin Film ◽  
Magnetic Anisotropy ◽  
Surface Structure ◽  
First Principles ◽  
Structure Effect ◽  
First Principles Study

scholarly journals Probing the surface structure of hydroxyapatite through its interaction with hydroxyl: a first-principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (7) ◽  
pp. 3716-3722 ◽  
Author(s):  
Xian Wang ◽  
Li Zhang ◽  
Zeyu Liu ◽  
Qun Zeng ◽  
Gang Jiang ◽  
...  
Keyword(s):  
Surface Structure ◽  
First Principles ◽  
First Principles Study

Hydroxyl adsorption alters the surface structure of hydroxyapatite.

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