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.

scholarly journals Single Ni atom incorporated with pyridinic nitrogen graphene as an efficient catalyst for CO oxidation: first-principles investigation

RSC Advances ◽  
2017 ◽  
Vol 7 (77) ◽  
pp. 48819-48824 ◽  
Author(s):  
Mingguang Wang ◽  
Zhu Wang
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
First Principles ◽  
First Principles Calculations ◽  
Efficient Catalyst ◽  
Pyridinic Nitrogen

We have investigated the potential catalytic activity of a single Ni atom incorporated with pyridinic nitrogen graphene (Ni-3N-G) in CO oxidation with first-principles calculations.

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Metal single-atom coordinated graphitic carbon nitride as an efficient catalyst for CO oxidation

Nanoscale ◽  
2020 ◽  
Vol 12 (1) ◽  
pp. 364-371 ◽  
Author(s):  
Shiyan Wang ◽  
Jiaqi Li ◽  
Qiang Li ◽  
Xiaowan Bai ◽  
Jinlan Wang
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Single Atom ◽  
Efficient Catalyst

Metal single-atom coordinated graphitic carbon nitride exhibits excellent catalytic activity toward CO oxidation.

Single transition metal anchored C9N4 sheet as an efficient catalyst for CO oxidation: A first-principles study

2020 ◽  
Author(s):  
Junchao Huang ◽  
Chun Zhou ◽  
Zhaoqin Chu ◽  
Xu Liu ◽  
Xiangmei Duan
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Co Oxidation ◽  
First Principles ◽  
Efficient Catalyst ◽  
First Principles Study ◽  
Single Transition ◽  
Adsorption Energies

Single−atomic catalysts (SACs) often exhibit superb catalytic activity due to their high atomic utilization. By comparing the adsorption energies of O2 and CO adsorbed on TM@C9N4, we expect that Co...

scholarly journals Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

2021 ◽  
Author(s):  
Simran Kumari ◽  
Philippe Sautet
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Atom ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Catalytic Performance ◽  
Small Cluster ◽  
Single Atom ◽  
First Principles Calculations ◽  
Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

Effects of Supports on Hydrogen Adsorption on Pt Clusters

2008 ◽  
Vol 139 ◽  
pp. 41-46 ◽  
Author(s):  
K. Okazaki-Maeda ◽  
Y. Morikawa ◽  
Shingo Tanaka ◽  
Masanori Kohyama
Keyword(s):  
Catalytic Activity ◽  
First Principles ◽  
Carbon Materials ◽  
Hydrogen Adsorption ◽  
Nano Particles ◽  
High Dispersion ◽  
Graphene Sheets ◽  
First Principles Calculations ◽  
Small Clusters ◽  
Atom Absorption

Pt nano-particles are supported on carbon materials at the electrode catalysts of protonexchange menbrane fuel cells. Pt nano-particles are desirable to be strongly adsorbed on carbon materials for high dispersion, although strong Pt-C interactions may affect the catalytic activity of small clusters. Thus we have examined H-atom absorption on Pt clusters supported or unsupported on graphene sheets, using first-principles calculations. For Pt-atom/graphene systems, a H atom is more weakly adsorbed than for a free Pt atom, and the H-Pt interaction becomes weaker if the interaction between a Pt atom and graphene becomes stronger. For the Ptn-cluster/graphene systems (n=2-4), the H-Pt interactions are also substantially changed from those for free Pt clusters. In the Pt clusters on graphene, the Pt-Pt distances are substantially changed associated with the electronicstructure changes by the Pt-C interactions. These structural and electronic changes in the Pt clusters as well as the presence of graphene itself seem to cause the changes in the absorption energies and preferential sites of H-atom absorption.

FIRST PRINCIPLES DENSITY FUNCTIONAL INVESTIGATION OF SUPPORTED TUNGSTEN CLUSTER (Wn; n = 1 TO 6) ON ANCHORED GRAPHITE (0001) SURFACE

2013 ◽  
Vol 02 (03n04) ◽  
pp. 1350015
Author(s):  
SONALI BARMAN ◽  
G. P. DAS ◽  
Y. KAWAZOE
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Metal Clusters ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Novel Technique ◽  
Defect Site ◽  
Positive Ions ◽  
Spin Polarized ◽  
Functional Investigation

Size-selected Wn clusters can be deposited firmly on a graphite (0001) surface using a novel technique, where the positive ions (of the same metal atom species) embedded on the graphite surface by ion implantation, act as anchors. The size selected metal clusters can then soft land on this anchored surface m [Hayakawa et al., 2009]. We have carried out a systematic theoretical study of the adsorption of Wn (n = 1-6) clusters on anchored graphite (0001) surface, using state-of-art spin-polarized density functional approach. In our first-principles calculations, the graphite (0001) surface has been suitably modeled as a slab separated by large vacuum layers. Wn clusters bond on clean graphite (0001) surface with a rather weak Van-der-Waals interaction. However, on the anchored graphite (0001) surface, the Wn clusters get absorbed at the defect site with a much larger adsorption energy. We report here the results of our first-principles investigation of this supported Wn cluster system, along with their reactivity trend as a function of the cluster size (n).

High catalytic activity for CO oxidation on single Fe atom stabilized in graphene vacancies

RSC Advances ◽  
2016 ◽  
Vol 6 (96) ◽  
pp. 93985-93996 ◽  
Author(s):  
Yanan Tang ◽  
Jincheng Zhou ◽  
Zigang Shen ◽  
Weiguang Chen ◽  
Chenggang Li ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
First Principles ◽  
High Catalytic Activity ◽  
First Principles Method

The geometric, electronic and catalytic characters of Fe atom embedded graphene (including monovacancy and divacancy) are investigated using the first-principles method, which gives a reference on designing graphene-based catalysts for CO oxidation.

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 Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 816 ◽  
Author(s):  
Chao Zhang ◽  
Yu Cao ◽  
Xing Dai ◽  
Xian-Yong Ding ◽  
Leilei Chen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Charge Transfer ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Magnetic Devices ◽  
Spin Polarized ◽  
Electronic Band Gap ◽  
Transfer Mechanisms

First-principles calculations were performed to investigate the effects of boron/nitrogen dopant on the geometry, electronic structure and magnetic properties of the penta-graphene system. It was found that the electronic band gap of penta-graphene could be tuned and varied between 1.88 and 2.12 eV depending on the type and location of the substitution. Moreover, the introduction of dopant could cause spin polarization and lead to the emergence of local magnetic moments. The main origin of the magnetic moment was analyzed and discussed by the examination of the spin-polarized charge density. Furthermore, the direction of charge transfer between the dopant and host atoms could be attributed to the competition between the charge polarization and the atomic electronegativity. Two charge-transfer mechanisms worked together to determine which atoms obtained electrons. These results provide the possibility of modifying penta-graphene by doping, making it suitable for future applications in the field of optoelectronic and magnetic devices.

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