Atomic and molecular adsorption on single platinum atom at the graphene edge: A density functional theory study

2020 ◽  
Vol 152 (10) ◽  
pp. 104707
Author(s):  
Sasfan Arman Wella ◽  
Yuji Hamamoto ◽  
Ferry Iskandar ◽  
Suprijadi ◽  
Yoshitada Morikawa ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Platinum Atom ◽  
Molecular Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Graphene Edge

scholarly journals Platinum single-atom adsorption on graphene: a density functional theory study

2019 ◽  
Vol 1 (3) ◽  
pp. 1165-1174 ◽  
Author(s):  
Sasfan Arman Wella ◽  
Yuji Hamamoto ◽  
Suprijadi Suprijadi ◽  
Yoshitada Morikawa ◽  
Ikutaro Hamada
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Active Sites ◽  
Density Functional ◽  
Precious Metals ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Single Atoms ◽  
Graphene Edge

Single-atom catalysis, which utilizes single atoms as active sites, is one of promising ways to enhance the catalytic activity and to reduce the amount of precious metals used. Here by means of density functional theory based thermodynamics we show that the single platinum atoms preferentially adsorb on the substitutional carbon sites at the hydrogen terminated graphene edge.

MoS2 supported single platinum atoms and their superior catalytic activity for CO oxidation: a density functional theory study

2015 ◽  
Vol 3 (46) ◽  
pp. 23113-23119 ◽  
Author(s):  
Chunmiao Du ◽  
Haiping Lin ◽  
Bin Lin ◽  
Zeyao Ma ◽  
Tingjun Hou ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Co Oxidation ◽  
Density Functional ◽  
Platinum Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Square Planar

The formation of a square-planar 16-electron complex during CO oxidation on a MoS2 supported single platinum atom catalyst.

scholarly journals Activated molecular adsorption of CO on the Be(0001) surface: A density-functional theory study

2009 ◽  
Vol 80 (11) ◽  
Author(s):  
Shuang-Xi Wang ◽  
Yu Yang ◽  
Bo Sun ◽  
Rong-Wu Li ◽  
Shao-Jun Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Of Co

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

2010 ◽  
Vol 31 (1) ◽  
pp. 49-55
Author(s):  
Zhanhong CHEN ◽  
Kaining DING ◽  
Xianglan XU ◽  
Junqian LI
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

2017 ◽  
Vol 121 (49) ◽  
pp. 27445-27452 ◽  
Author(s):  
Yusuke Nanba ◽  
Takayoshi Ishimoto ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Structural Stability ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Ruthenium Nanoparticles ◽  
Functional Theory

Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

2013 ◽  
Vol 26 (1) ◽  
pp. 35-42 ◽  
Author(s):  
Peng Wang ◽  
Ming‐xia Yang ◽  
Sheng‐li Zhang ◽  
Shi‐ping Huang ◽  
Hui‐ping Tian
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Mn Doped
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