Chromium Single-Atom Catalyst with Graphyne Support: A Theoretical Study of NO Oxidation and Reduction

ACS Catalysis ◽  
2020 ◽  
Vol 10 (20) ◽  
pp. 11951-11961
Author(s):  
Shamraiz Hussain Talib ◽  
Sajjad Hussain ◽  
Sambath Baskaran ◽  
Zhansheng Lu ◽  
Jun Li
Keyword(s):  
Theoretical Study ◽  
No Oxidation ◽  
Single Atom

Single-atom iron catalyst with single-vacancy graphene-based substrate as a novel catalyst for NO oxidation: a theoretical study

2018 ◽  
Vol 8 (16) ◽  
pp. 4159-4168 ◽  
Author(s):  
Weijie Yang ◽  
Zhengyang Gao ◽  
Xiaoshuo Liu ◽  
Xiang Li ◽  
Xunlei Ding ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Power Plants ◽  
Theoretical Study ◽  
Iron Catalyst ◽  
No Oxidation ◽  
Single Atom ◽  
Single Vacancy ◽  
Novel Catalyst

Nitric oxide (NO) emitted from coal-fired power plants has raised global concerns.

Single atom catalysts supported on N-doped graphene toward fast kinetic Li−S batteries: a theoretical study

2021 ◽  
Author(s):  
Xu Han ◽  
Zeyun Zhang ◽  
Xuefei Xu
Keyword(s):  
Theoretical Study ◽  
Single Atom ◽  
Discharge Process ◽  
Fast Kinetics ◽  
Shuttle Effect ◽  
Sufficient Stability ◽  
Doped Graphene ◽  
Fast Kinetic ◽  
Kinetics Of ◽  
Charge Discharge

To suppress the shuttle effect of lithium polysulfides and promote fast kinetics of charge−discharge process in Li−S batteries, it is essential to search promising catalysts with sufficient stability and high...

A systematic theoretical study on FeOx-supported single-atom catalysts: M1/FeOx for CO oxidation

Nano Research ◽  
2018 ◽  
Vol 11 (3) ◽  
pp. 1599-1611 ◽  
Author(s):  
Jinxia Liang ◽  
Qi Yu ◽  
Xiaofeng Yang ◽  
Tao Zhang ◽  
Jun Li
Keyword(s):  
Co Oxidation ◽  
Theoretical Study ◽  
Single Atom

scholarly journals Identification of Ru/Ceria Among Single Atom Ceria Catalysts as a Stable and Superior Material for Abatement of Diesel and Gasoline Engine Pollutants

2020 ◽  
Author(s):  
Konstantin Khivantsev ◽  
Nicholas R. Jaegers ◽  
Libor Kovarik ◽  
Jinshu Tian ◽  
Xavier Isidro Pereira Hernandez ◽  
...  
Keyword(s):  
Gasoline Engine ◽  
No Oxidation ◽  
Oxidation Catalyst ◽  
Single Atom ◽  
Hydrothermal Aging ◽  
Gasoline Engines ◽  
Nox Adsorption ◽  
Ceria Catalysts ◽  
Better Than ◽  
Three Way Catalysis

Atomically dispersed transition metals (Ru, Pd and Pt) have been prepared on CeO<sub>2</sub> and evaluated for NOx/CO abatement applications for diesel and gasoline engines, such as low temperature passive NOx adsorption (PNA), NO and CO oxidation, and three-way-catalysis (TWC). 0.5 wt% Ru/CeO<sub>2</sub> catalyst (Ru is ~27 and ~7 times cheaper than Rh and Pd) shows remarkable PNA performance, better than 1 wt% Pd/Zeolite: it achieves 100% removal of NOx during vehicle cold start. FTIR measurements reveal the formation of stable Ru(NO) complexes as well spill-over of NO to CeO<sub>2</sub> surface via the Ru-O-Ce shuttle, explaining high NO storage. Notably, Ru/ceria survives hydrothermal aging at 750 ⁰C without loss of PNA capacity. It is also a robust NO oxidation catalyst, considerably more active than Pt or Pd/CeO<sub>2</sub>. Expanding the repertoire of Ru/CeO<sub>2</sub> catalytic applications, we further find 0.1 and 0.5 wt% Ru/CeO<sub>2</sub> to be excellent TWC catalysts, rivaling best single-atom Rh supported materials. Our study pushes the frontier of precious metal atom economy for environmental catalysis from uber expensive Rh/Pd/Pt to more sustainable cheaper Ru and highlights the utility of single-atom catalysts for industrially relevant applications.

Au monolayer on WC(0001) with enhanced activity towards NO oxidation: A theoretical study

2019 ◽  
Vol 481 ◽  
pp. 369-373 ◽  
Author(s):  
Xilin Zhang ◽  
Yue Chen ◽  
Zongxian Yang
Keyword(s):  
Theoretical Study ◽  
No Oxidation ◽  
Enhanced Activity

scholarly journals Can NO x reduction by CO react over carbon‐based single‐atom catalysts at low temperatures? A theoretical study

AIChE Journal ◽  
2021 ◽  
Author(s):  
Jie Shi ◽  
Wei Zhang ◽  
Hui Li ◽  
Yuan Pu ◽  
Dan Wang ◽  
...  
Keyword(s):  
Low Temperatures ◽  
Theoretical Study ◽  
Single Atom ◽  
Carbon Based

Quantum chemistry study on the oxidation of NO catalyzed by ZSM5 supported Mn/Co–Al/Ce

2017 ◽  
Vol 16 (05) ◽  
pp. 1750044 ◽  
Author(s):  
Zhengcheng Wen ◽  
Mengmeng Du ◽  
Yuan Li ◽  
Zhihua Wang ◽  
Jiangrong Xu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Catalytic Effect ◽  
Catalytic Mechanism ◽  
Theoretical Study ◽  
No Oxidation ◽  
Quantum Chemistry Calculation ◽  
Detailed Mechanism ◽  
Chemistry Calculation ◽  
Oxidation Of No ◽  
Theoretical Results

The detailed mechanism of NO oxidation catalyzed by ZSM5 supported Mn/Co–Al/Ce is investigated and revealed by Quantum Chemistry Calculation. A three-step catalytic mechanism for NO oxidation is proposed and studied. Theoretical results show that, the activate energies of reactions catalyzed by ZSM-5 supported Mn/Co (71.1[Formula: see text]kJ/mol/80.6[Formula: see text]kJ/mol) are much lower than that obtained from the direct NO oxidation. This indicates that the ZSM-5 supported Mn/Co has an obvious catalytic effect. When the active center Si is replaced by Al and Ce, the activation energies are further decreased to about 40[Formula: see text]kJ/mol. This indicates that the doping of Al and Ce can obviously improve the catalytic effect. The theoretical study illustrates that the catalysts for NO oxidation not only relate to the supported transition metal such as Co and Mn, but also highly relate to the activity centers such as Al and Ce.

Theoretical study on the adsorption and electronic properties of toxic gas molecules on single-atom Pt-doped B/N-coordinated graphene

2021 ◽  
Author(s):  
Weiguang Chen ◽  
Yanan Tang ◽  
Jin Lei Shi ◽  
Yingqi Cui ◽  
Zhiwen Wang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Single Atom ◽  
Gas Molecules ◽  
Toxic Gas

The geometric stability, electronic and magnetic characters of single-atom metal (SAMs) Pt anchored graphene by controlling coordinated B and N atoms (xB-yN-graphene-Pt, x + y = 1 ~ 3) are...

NO oxidation catalysis on copper doped hexagonal phase LaCoO3: a combined experimental and theoretical study

2014 ◽  
Vol 16 (11) ◽  
pp. 5106 ◽  
Author(s):  
Chen Zhou ◽  
Xiao Liu ◽  
Chunzheng Wu ◽  
Yanwei Wen ◽  
Yejian Xue ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Hexagonal Phase ◽  
Oxidation Catalysis ◽  
No Oxidation
Sign in / Sign up

Export Citation Format

Share Document