Efficient small toxic gaseous molecule scavengers in metal‐defective graphene: A density functional analysis

2021 ◽  
Vol 68 (3) ◽  
pp. 517-521
Author(s):  
Jin‐Pei Deng ◽  
Wen‐Hua Chuang ◽  
Hsien‐Chang Kao ◽  
Bo‐Cheng Wang
Keyword(s):  
Functional Analysis ◽  
Density Functional ◽  
Gaseous Molecule ◽  
Defective Graphene

Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study

2018 ◽  
Vol 20 (41) ◽  
pp. 26506-26512 ◽  
Author(s):  
Deepak Kumar ◽  
Thillai Govindaraja ◽  
Sailaja Krishnamurty ◽  
Selvaraj Kaliaperumal ◽  
Sourav Pal
Keyword(s):  
Density Functional Theory ◽  
Chemical Bonding ◽  
Density Functional ◽  
Computational Study ◽  
Dissociative Chemisorption ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
Defective Graphene

Using periodic density functional theory-based calculations, in the present study, we address the chemical bonding between aluminium clusters (Aln, n = 4–8 and 13) and monovacant defective graphene.

Density Functional Analysis of Ancillary Ligand Electronic Contributions to Metal-Mediated Enediyne Cyclization

2009 ◽  
Vol 48 (9) ◽  
pp. 3926-3933 ◽  
Author(s):  
Aurora E. Clark ◽  
Sibaprasad Bhattacharryya ◽  
Jeffrey M. Zaleski
Keyword(s):  
Functional Analysis ◽  
Density Functional ◽  
Ancillary Ligand

Differential Response of Doped/Defective Graphene and Dopamine to Electric Fields: A Density Functional Theory Study

2015 ◽  
Vol 119 (24) ◽  
pp. 13972-13978 ◽  
Author(s):  
J. Ortiz-Medina ◽  
F. López-Urías ◽  
H. Terrones ◽  
F. J. Rodríguez-Macías ◽  
M. Endo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Fields ◽  
Density Functional ◽  
Differential Response ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Defective Graphene
Sign in / Sign up

Export Citation Format

Share Document