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.

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

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

Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Doped Graphene ◽  
Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

Sign in / Sign up

Export Citation Format

Share Document