Edge-Effect Enhanced Catalytic CO Oxidation by Atomically Dispersed Pt on Nitride-Graphene

2021 ◽  
Author(s):  
Chuanyi Jia ◽  
Xijun Wang ◽  
Huabing Yin ◽  
Wenhui Zhong ◽  
Edward Sharman ◽  
...  
Keyword(s):  
Co Oxidation ◽  
Edge Effect ◽  
First Principles ◽  
Single Atom ◽  
Catalytic Co Oxidation ◽  
Unique Approach

Single-atom catalysis has been of intense interest in recent years. Here, using first-principles simulations, we report a unique approach that obtains promising information about O2 activation and CO oxidation on...

scholarly journals First-Principles Investigations of Single Metal Atoms (Sc, Ti, V, Cr, Mn, and Ni) Embedded in Hexagonal Boron Nitride Nanosheets for the Catalysis of CO Oxidation

2019 ◽  
Vol 4 (3) ◽  
pp. 65 ◽  
Author(s):  
Yi Liu ◽  
Li-Ming Yang ◽  
Eric Ganz
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Low Temperatures ◽  
Hexagonal Boron Nitride ◽  
Superior Performance ◽  
Single Atom ◽  
Boron Nitride Nanosheets ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Reaction Processes

We evaluated isolated transition metal atoms (Sc, Ti, V, Cr, Mn, and Ni) embedded in hexagonal-BN as novel single atom catalysts for CO oxidation. We predicted that embedded Ni atoms should have superior performance for this task. Ti, V, and Mn bind CO2 too strongly and so the reaction will not proceed smoothly. We studied the detailed reaction processes for Sc, Cr, and Ni. The Langmuir–Hinshelwood (LH), Eley–Rideal (ER), and the new termolecular Eley–Rideal (TER) processes for CO oxidation were investigated. Sc was not effective. Cr primarily used the ER process, although the barrier was relatively large at 1.30 eV. Ni was the best of the group, with a 0.44 eV barrier for LH, and a 0.47 eV barrier for TER. Therefore, we predicted that the LH and TER processes could operate at relatively low temperatures between 300 and 500 K.

scholarly journals Understanding the Impact of Defects on Catalytic CO Oxidation of LaFeO3-Supported Rh, Pd, and Pt Single-Atom Catalysts

2019 ◽  
Vol 123 (12) ◽  
pp. 7290-7298 ◽  
Author(s):  
Long Zhang ◽  
Ivo A. W. Filot ◽  
Ya-Qiong Su ◽  
Jin-Xun Liu ◽  
Emiel J. M. Hensen
Keyword(s):  
Co Oxidation ◽  
Single Atom ◽  
Catalytic Co Oxidation ◽  
The Impact

Single Pt atom supported on penta-graphene as an efficient catalyst for CO oxidation

2019 ◽  
Vol 21 (23) ◽  
pp. 12201-12208 ◽  
Author(s):  
Ranganathan Krishnan ◽  
Shiuan-Yau Wu ◽  
Hsin-Tsung Chen
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Systematic Study ◽  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Efficient Catalyst ◽  
Spin Polarized ◽  
Novel Strategy

We performed a systematic study of CO oxidation on a single Pt atom supported on penta-graphene (Pt/PG) by utilizing spin-polarized first-principles calculations. The results manifested that Pt/PG, as a single-atom catalyst, exhibited excellent catalytic activity toward CO oxidation and provided a novel strategy for the design of single-atom catalysts based on penta-graphene.

Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: a first-principles investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (14) ◽  
pp. 10452-10459 ◽  
Author(s):  
Xin Liu ◽  
Ting Duan ◽  
Changgong Meng ◽  
Yu Han
Keyword(s):  
Electronic Structure ◽  
Boron Nitride ◽  
Co Oxidation ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Single Atom ◽  
Vacancy Defects

Taking CO oxidation as a probe, we investigated the electronic structure and reactivity of Pt atoms stabilized by vacancy defects on hexagonal boron nitride (h-BN) by first-principles-based calculations.

Application of graphene/two-dimensional amorphous ZrO2 supported Pd single atom catalysts in CO oxidation: First principles

2021 ◽  
Vol 511 ◽  
pp. 111684
Author(s):  
Yanshuai Li ◽  
Shizhi Dong ◽  
Wenlong Shang ◽  
Kun Ye ◽  
Xudong Hu ◽  
...  
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Single Atom ◽  
Two Dimensional ◽  
Supported Pd

Catalytic CO Oxidation on Unreconstructed Cu(110) by Reactive As-Adsorbed Oxygen Atoms below 230 K

1996 ◽  
Vol 100 (3) ◽  
pp. 1048-1054 ◽  
Author(s):  
Tsuyoshi Sueyoshi ◽  
Takehiko Sasaki ◽  
Yasuhiro Iwasawa
Keyword(s):  
Co Oxidation ◽  
Adsorbed Oxygen ◽  
Catalytic Co Oxidation ◽  
Oxygen Atoms

Single–atom manganese and nitrogen co-doped graphene as low-cost catalysts for the efficient CO oxidation at room temperature

2021 ◽  
Vol 536 ◽  
pp. 147809
Author(s):  
Mingming Luo ◽  
Zhao Liang ◽  
Chao Liu ◽  
Xiaopeng Qi ◽  
Mingwei Chen ◽  
...  
Keyword(s):  
Co Oxidation ◽  
Room Temperature ◽  
Low Cost ◽  
Single Atom ◽  
Doped Graphene ◽  
Co Doped
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