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.

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.

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...

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.

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.

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.

A phosphorene-like InP3 monolayer: structure, stability, and catalytic properties toward the hydrogen evolution reaction

2020 ◽  
Vol 8 (3) ◽  
pp. 1307-1314 ◽  
Author(s):  
Abdul Jalil ◽  
Zhiwen Zhuo ◽  
Zhongti Sun ◽  
Fang Wu ◽  
Chuan Wang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Carrier Mobility ◽  
Catalytic Properties ◽  
Structure Stability ◽  
High Catalytic Activity ◽  
First Principles Calculations ◽  
Direct Bandgap

Phosphorene-like InP3 is reported with first-principles calculations, which is a direct-bandgap semiconductor with anisotropic carrier mobility and high catalytic activity toward the hydrogen evolution reaction.

First-principles study of rocksalt early transition-metal carbides as potential catalysts for Li–O2 batteries

2018 ◽  
Vol 20 (48) ◽  
pp. 30231-30238 ◽  
Author(s):  
Yingying Yang ◽  
Yuelin Wang ◽  
Man Yao ◽  
Xudong Wang ◽  
Hao Huang
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
First Principles Study ◽  
Early Transition

A series of early transition-metal carbides (TMCs) in the NaCl structure have been constructed to compare the catalytic activity in Li–O2 batteries by first-principles calculations.

A first-principles study of CO oxidation by surface oxygen on Pt-incorporated perovskite catalyst (CaPtxTi1−xO3)

RSC Advances ◽  
2014 ◽  
Vol 4 (58) ◽  
pp. 30530-30535 ◽  
Author(s):  
Qiuju Zhang ◽  
Baihai Li ◽  
Houyuan Wang ◽  
Yange Suo ◽  
Liang Chen
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Catalytic Properties ◽  
Prototype System ◽  
Surface Oxygen ◽  
First Principles Calculations ◽  
Perovskite Catalyst ◽  
First Principles Study

In the present work, we investigated the structural and catalytic properties of a prototype system Pt-doped CaTiO3 by means of first principles calculations.

scholarly journals Influence atoms of Co, Ni, Cu on the catalytic activity of small Pt clasters: First principles calculations

2020 ◽  
Vol 21 (3) ◽  
pp. 415-419
Author(s):  
O. M. Chernikova ◽  
H. D. Mateik ◽  
Y. V. Ogorodnik
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Band Gap ◽  
First Principles ◽  
Valence Electron ◽  
Electronic Energy ◽  
Energy Spectra ◽  
First Principles Calculations ◽  
Research Systems ◽  
Platinum Clusters

Based on the calculations from the first principles, we obtained the distributions of valence electron densities and electronic energy spectra for small Ptn clusters (where n = 1-5 atoms). According to the results of calculations, it is determined that the inclusion of oxygen atoms or atoms of other kinds in small Ptn clusters, as a rule, affect the catalytic activity of research systems. It is established that during doping of small platinum clusters by atoms of 3-d transition metals (Cu, Ni, Co), the electronic structure of the cluster and the band gap change. This in turn helps to increase the catalytic activity of platinum.

Sign in / Sign up

Export Citation Format

Share Document