Surface adsorption studies of benzyl bromide and bromobenzyl cyanide vapours on black phosphorene nanosheets – a first-principles perception

2020 ◽  
Vol 118 (16) ◽  
pp. e1737744 ◽  
Author(s):  
J. Princy Maria ◽  
R. Bhuvaneswari ◽  
V. Nagarajan ◽  
R. Chandiramouli
Keyword(s):  
First Principles ◽  
Surface Adsorption ◽  
Benzyl Bromide ◽  
Adsorption Studies ◽  
Black Phosphorene

Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

2020 ◽  
Vol 22 (17) ◽  
pp. 9677-9684 ◽  
Author(s):  
Mehdi Ghambarian ◽  
Zahra Azizi ◽  
Mohammad Ghashghaee
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Functional Theory ◽  
Remarkable Improvement ◽  
Black Phosphorene ◽  
First Time ◽  
Theory Framework

A drastic improvement in the phosgene sensitivity of black phosphorene with defect engineering is reported for the first time within a periodic density functional theory framework.

Electronic, magnetic properties of 4d series transition metal substituted black phosphorene: A first-principles study

2019 ◽  
Vol 480 ◽  
pp. 802-809 ◽  
Author(s):  
Yusheng Wang ◽  
Nahong Song ◽  
Na Dong ◽  
Yafeng Zheng ◽  
Xiaohui Yang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Black Phosphorene

First-principles study on anatase TiO2(101) surface adsorption of NO

2014 ◽  
Vol 23 (4) ◽  
pp. 043101 ◽  
Author(s):  
Qing Feng ◽  
Yuan-Xia Yue ◽  
Wei-Hua Wang ◽  
Hong-Qiang Zhu
Keyword(s):  
First Principles ◽  
Surface Adsorption ◽  
Anatase Tio2 ◽  
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.

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