Unexpected monoatomic catalytic-host synergetic OER/ORR by graphitic carbon nitride: density functional theory

Nanoscale ◽  
2019 ◽  
Vol 11 (11) ◽  
pp. 5064-5071 ◽  
Author(s):  
Yong Wu ◽  
Can Li ◽  
Wei Liu ◽  
Huanhuan Li ◽  
Yinyan Gong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Active Sites ◽  
Density Functional ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Single Atom ◽  
Functional Theory ◽  
Metal Atoms

Although single metal atoms (SMAs) have been extensively investigated as unique active sites in single-atom catalysts, the possible active sites of the host catalysts have been unfortunately neglected in previous studies.

A strategy for enhancing the photoactivity of g-C3N4-based single-atom catalysts via sulphur doping: a theoretical study

2021 ◽  
Vol 23 (11) ◽  
pp. 6632-6640
Author(s):  
Yanqing Guo ◽  
Meng Xia ◽  
Mingkun Zhang ◽  
Jing Zou ◽  
Yue You ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Density Functional ◽  
Carbon Nitride ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Graphitic Carbon Nitride ◽  
Single Atom ◽  
Functional Theory ◽  
The Density Functional Theory

The sulphur-doping strategy was proposed to enhance the incorporation of single Pt atoms in monolayer graphitic carbon nitride and the density functional theory calculations verified it has superb photocatalytic activity.

Design of highly-efficient g-C3N4 based metal monoatom catalysts by two extra-NM1 atoms: Density functional theory simulations

2021 ◽  
Author(s):  
Miaogen Chen ◽  
Wenya Chang ◽  
Yaxin Shi ◽  
Wei Liu ◽  
Can Li
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Functional Theory ◽  
Highly Efficient

Graphitic carbon nitride (g-C3N4) is recognized as a favorable substrate of monoatom catalyst due to its uniform nanoholes for anchoring the metal monoatom, while the oxygen evolution reaction (OER) overpotential...

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.

scholarly journals Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes

2017 ◽  
Vol 19 (11) ◽  
pp. 8076-8081 ◽  
Author(s):  
Yongju Lee ◽  
Dae-Gyeon Kwon ◽  
Gunn Kim ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Acetylsalicylic Acid ◽  
Ab Initio ◽  
Density Functional ◽  
Carbon Nitride ◽  
Adsorption Properties ◽  
Graphitic Carbon Nitride ◽  
Ab Initio Study ◽  
Functional Theory

Using density functional theory, we investigate the adsorption properties of acetylsalicylic acid (aspirin) on the outer surfaces of a (10,0) carbon nanotube (CNT) and a (8,0) triazine-based graphitic carbon nitride nanotube (CNNT).

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.

Sign in / Sign up

Export Citation Format

Share Document