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.

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

scholarly journals Theoretical Study on the Structures of Single-Atom M (M=Fe, Co and Ni) Adsorption Outside and Inside the Defect Carbon Nanotubes

2021 ◽  
Author(s):  
Qing-Yun Wang ◽  
Gang Nan ◽  
Guang-Di Liu ◽  
Yongchun Tong ◽  
Xin-Jian Xu
Keyword(s):  
Carbon Nanotubes ◽  
Theoretical Study ◽  
Function Theory ◽  
Vacancy Defect ◽  
Single Atom ◽  
Single Vacancy ◽  
Internal Adsorption ◽  
Wales Defect ◽  
The Stability ◽  
Walled Carbon Nanotubes

Abstract Single-atom confinement inside carbon nanotubes has attracted much attention in many fields. This class of materials may not only serve as a catalyst but also as a support material for certain reactions. In this paper, we have studied the single-walled carbon nanotubes (SWCNT), single vacancy defect (SV) and Stone-Wales defect (SW) carbon nanotubes with Fe, Co and Ni atom by both inside and outside adsorption structures in density function theory (DFT). Our results reveal that the binding abilities of atomic Fe, Co, Ni onto the internal and external surfaces of the SWCNT, SV and SW are in following orders by metals: Ni>Co>Fe. The adsorption energies of SV toward Fe, Co and Ni are more stable than those of SWCNT and SW, which can be attributed to the three active carbon sites created by a C atom removing, while the SWCNT and SW demonstrate similar adsorption energy due to the similar structure. Generally, the stability of external adsorption structures is stronger than those of internal adsorption structures, but as for the SW, the stability of internal and external adsorption structures is close, which means that the defects have improved the confinement of carbon nanotubes to M (M=Fe, Co Ni).

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...

scholarly journals Simultaneous Assessment of Endothelial Function, Nitric Oxide Synthase Activity, Nitric Oxide–Mediated Signaling, and Oxidative Stress in Individuals with and without Hypercholesterolemia

2008 ◽  
Vol 54 (2) ◽  
pp. 292-300 ◽  
Author(s):  
Renke Maas ◽  
Edzard Schwedhelm ◽  
Lydia Kahl ◽  
Huige Li ◽  
Ralf Benndorf ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Endothelial Function ◽  
Urinary Excretion ◽  
Indirect Evidence ◽  
No Oxidation ◽  
Whole Body ◽  
Gas Chromatography Mass Spectrometry ◽  
Synthesis Rate ◽  
No Production

Abstract Background: Endothelial function is impaired in hypercholesterolemia and atherosclerosis. Based on mostly indirect evidence, this impairment is attributed to reduced synthesis or impaired biological activity of endothelium-derived nitric oxide (NO). It was the aim of this study to directly estimate and compare whole-body NO production in normo- and hypercholesterolemia by applying a nonradioactive stable isotope dilution technique in vivo. Methods: We enrolled 12 normocholesterolemic and 24 hypercholesterolemic volunteers who were all clinically healthy. To assess whole-body NO synthesis, we intravenously administered l-[guanidino-(15N2)]-arginine and determined the urinary excretion of 15N-labeled nitrate, the specific end product of NO oxidation in humans, by use of gas chromatography-mass spectrometry. In addition, we measured flow-mediated vasodilation (FMD) of the brachial artery, expression of endothelial NOS (eNOS) in platelets, plasma concentration of the endogenous NOS inhibitor asymmetric dimethylarginine (ADMA), and urinary excretion of 8-isoprostaglandin F2α (8-iso-PGF2α). Results: After infusion of l-[guanidino-(15N2)]-arginine, cumulative excretion of 15N-labeled-nitrate during 48 h was 40% [95% CI 15%–66%] lower in hypercholesterolemic than normocholesterolemic volunteers [mean 9.2 (SE 0.8) μmol vs 15.4 (2.3) μmol/l, P = 0.003]. FMD was on average 36% [4%–67%] lower in hypercholesterolemic than normocholesterolemic volunteers [6.3 (4.0)% vs 9.4 (4.6)%, P = 0.027]. Normalized expression of NOS protein in platelets was also significantly lower in hypercholesterolemic volunteers, whereas there were no significant differences in plasma ADMA concentration or urinary excretion of 8-iso-PGF2α between the 2 groups. Conclusions: This study provides direct evidence for a decreased whole body NO synthesis rate in healthy people with hypercholesterolemia.

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

Utilizing deactivated catalysts from the nitric oxide removal process for the fabrication of metal oxide/carbon supercapacitors

2019 ◽  
Vol 21 (3) ◽  
pp. 491-497 ◽  
Author(s):  
Jiseok Lim ◽  
Jungho Hwang ◽  
Jeong Hoon Byeon
Keyword(s):  
Nitric Oxide ◽  
Metal Oxide ◽  
Electrochemical Performance ◽  
Power Plants ◽  
State Of The Art ◽  
Current State ◽  
Thermoelectric Power Plants ◽  
Oxide Removal ◽  
Nitric Oxide Removal ◽  
Carbon Supercapacitors

The utilization of catalyst waste from nitric oxide removal at thermoelectric power plants for supercapacitor fabrication is proposed; the electrochemical performance of the resultant supercapacitors is comparable to that of current state-of-the-art supercapacitor systems.

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.

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