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

scholarly journals Can NOx reduction by CO react over carbon-based single-atom catalysts at low temperatures? A theoretical study

2021 ◽  
Author(s):  
Jie Shi ◽  
Wei Zhang ◽  
Yuan Pu ◽  
Hui Li ◽  
Dan Wang ◽  
...  
Keyword(s):  
Low Temperatures ◽  
Rational Design ◽  
Nox Reduction ◽  
Group Iv ◽  
Single Atom ◽  
Catalytic Activities ◽  
Doped Graphene ◽  
Group Iv Elements ◽  
Good Descriptor ◽  
Carbon Based

First principles studies combined with the microkinetic analysis were performed to study the reliability and reaction mechanisms of single-atom doped graphene (SADGr) materials in catalyzing NOx reduction with CO. By screening the 3d transition metals (Sc-Zn) and group-IV elements (Si and Ge), it was found that the Ti and Co doped graphene sheets (TiGr and CoGr) respectively own excellent catalytic activities in the NO/NO2-to-N2O and the N2O-to-N2 processes at low temperatures. Therefore, the TiGr/CoGr composite can be a promising catalyst in NOx reduction with CO. It was further revealed the combination of adsorption energy and electronegativity was a good descriptor to predict the activation energies. The obtained results can provide useful information for rational design of carbon-based single-atom catalysts for NOx reduction by CO at low temperatures.

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...

Single-atom catalysis in advanced oxidation processes for environmental remediation

2021 ◽  
Author(s):  
Yanan Shang ◽  
Xing Xu ◽  
Baoyu Gao ◽  
Shaobin Wang ◽  
Xiaoguang Duan
Keyword(s):  
Environmental Remediation ◽  
Advanced Oxidation Processes ◽  
Advanced Oxidation ◽  
Single Atom ◽  
Oxidation Processes ◽  
Recent Advances ◽  
Carbon Based ◽  
Advanced Oxidation Technologies

This review presents the recent advances in synthetic strategies, characterisation, and computations of carbon-based single-atom catalysts, as well as their innovative applications and mechanisms in advanced oxidation technologies.

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

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.

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 A theoretical study of a possible model of paramagnetic alums at low temperatures

1940 ◽  
Vol 176 (965) ◽  
pp. 203-213 ◽  
Keyword(s):  
Magnetic Field ◽  
Low Temperatures ◽  
Theoretical Study ◽  
Spontaneous Magnetization ◽  
Critical Value ◽  
Transition Curve ◽  
Thin Specimen ◽  
First Order ◽  
Freely Suspended ◽  
Line Of Critical Points

An attempt is made to examine theoretically the properties of paramagnetic alums at low temperatures. The model taken is a lattice of freely suspended magnets, all interactions except purely magnetic being neglected. Even with this simplification it is impossible at present to make rigorous calculations of the partition function, either on classical or quantum lines. A simple model is proposed, which is really a generalization of the Bragg - Williams theory enabling one to take account of the effect of a magnetic field. The few configurations whose energies are known are used to fix arbitrary constants in the expression assumed for the energy. The theory predicts that the state of lowest energy is either a spontaneously magnetized, state for a long thin specimen, or a state in which alternate rows of magnets point in opposite directions for a sphere, spontaneous magnetization appearing in an ellipsoid with an eccentricity greater than a certain critical value. The transition curve bounding the region in which the antiparallel state is stable consists partly of a line of Curie points corresponding to transitions of the second, order, passing smoothly into a line of critical points corresponding to a transition of the first order. The effect of shape on the magnetic properties of the specimen seems to be experimentally verified, but the rough nature of the theory prevents it being more than qualitative.

scholarly journals Anionic Single-Atom Catalysts for CO Oxidation: Support-Independent Activity at Low Temperatures

ACS Catalysis ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 1595-1604 ◽  
Author(s):  
Thomas Kropp ◽  
Zhuole Lu ◽  
Zhao Li ◽  
Ya-Huei Cathy Chin ◽  
Manos Mavrikakis
Keyword(s):  
Co Oxidation ◽  
Low Temperatures ◽  
Single Atom
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