scholarly journals Initial adsorption of Co on Cu(001):  A first-principles investigation

2002 ◽  
Vol 65 (15) ◽  
Author(s):  
Rossitza Pentcheva ◽  
Matthias Scheffler
Keyword(s):  
First Principles ◽  
Adsorption Of Co ◽  
Initial Adsorption

scholarly journals A First-principles Investigation of The Adsorption of CO and NO Molecules on Germanene

2018 ◽  
Vol 367 ◽  
pp. 012051 ◽  
Author(s):  
M. R. Al Fauzan ◽  
W. D. Astuti ◽  
G. Al Fauzan ◽  
Sholihun
Keyword(s):  
First Principles ◽  
Adsorption Of Co

scholarly journals Adsorption of CO molecules on doped graphene: A first-principles study

AIP Advances ◽  
2016 ◽  
Vol 6 (2) ◽  
pp. 025317 ◽  
Author(s):  
Weidong Wang ◽  
Yuxiang Zhang ◽  
Cuili Shen ◽  
Yang Chai
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Doped Graphene ◽  
Adsorption Of Co

scholarly journals CuO-Decorated ZnO Nanotube-based Sensor for Detecting CO Gas: A First-Principles Study

2021 ◽  
Author(s):  
Somayeh Tohidi ◽  
Tavakkol Tohidi ◽  
Parvin Hamdi Mohammadabad
Keyword(s):  
Electrical Conductivity ◽  
Zinc Oxide ◽  
Copper Oxide ◽  
Adsorption Energy ◽  
First Principles ◽  
Mulliken Charge ◽  
Zno Nanotube ◽  
Zno Nanotubes ◽  
Adsorption Of Co ◽  
Co Gas

Abstract Understanding the effect of decorating of copper oxide (CuO) on Carbon monoxide (CO) adsorption at zinc oxide nanotube is crucial for designing a high performance CO gas sensor. In this work, CO sensing properties of copper oxide-decorated zinc oxide (CuO-ZnO) nanotube is studied theoretically by employing first-principles density functional theory for the first time. The stability, adsorption mechanism, density of states, and change in electrical conductivity are studied. The results of calculating the adsorption energy show strong chemical adsorption of CO on CuO-ZnO nanotubes. The adsorption energy of CO on CuO-ZnO nanotube is calculated as 7.5 times higher than that on ZnO nanotube. The results of the Mulliken charge analysis reveal that electron transfer occurs from CO molecules to CuO-ZnO nanotubes. Additionally, the electrical conductivity of CuO-ZnO nanotubes significantly changes after adsorption of CO at room temperature. According to these studies, CuO-ZnO nanotube sensors can be used for the detection of CO gas. The results are in excellent agreement with the reported experimental results.

Adsorption Of CO On Cu-doped MoS2 Sheet: A First Principles Study

2021 ◽  
Vol 47 ◽  
pp. 6413-6417
Author(s):  
Archana Sharma ◽  
Mushahid Husain ◽  
Mohd. Shahid Khan
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Adsorption Of Co

First-principles studies of adsorption of CO on the Na(100) surface

2000 ◽  
Vol 453 (1-3) ◽  
pp. 130-136 ◽  
Author(s):  
Dominic R. Alfonso ◽  
James A. Snyder ◽  
John E. Jaffe ◽  
Anthony C. Hess ◽  
Maciej Gutowski
Keyword(s):  
First Principles ◽  
Adsorption Of Co

Influences of Ca Doping and Oxygen Vacancy upon Adsorption of CO on the LaFeO3 (010) Surface: A First-Principles Study

2011 ◽  
Vol 115 (13) ◽  
pp. 5593-5598 ◽  
Author(s):  
Lihui Sun ◽  
Jifan Hu ◽  
Hongwei Qin ◽  
Ming Zhao ◽  
Kai Fan
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Ca Doping ◽  
First Principles Study ◽  
Adsorption Of Co

Pt80Fe20surface from first principles: Electronic structure and adsorption of CO and atomic H

2002 ◽  
Vol 66 (15) ◽  
Author(s):  
Robin Hirschl ◽  
Françoise Delbecq ◽  
Philippe Sautet ◽  
Jürgen Hafner
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Adsorption Of Co

Adsorption of CO, H2S and CH4 molecules on SnS2 monolayer: a first-principles study

2020 ◽  
pp. e1856429
Author(s):  
Long Lin ◽  
Ruixin Chen ◽  
Jingtao Huang ◽  
Pengtao Wang ◽  
Linghao Zhu ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Adsorption Of Co

scholarly journals Metal-Organic Frameworks: Screening M-MOF-74 (M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, and Zn) Based for Carbon Dioxide Adsorption

2021 ◽  
Vol 287 ◽  
pp. 02011
Author(s):  
N E Fatriyah Kari ◽  
M Azmi Bustam ◽  
Marhaina Ismail
Keyword(s):  
Carbon Dioxide ◽  
Promising Result ◽  
Metal Organic Framework ◽  
Carbon Dioxide Adsorption ◽  
Metal Centers ◽  
Material Studio ◽  
Adsorption Technology ◽  
Metal Organic ◽  
Adsorption Of Co ◽  
Initial Adsorption

The release of carbon dioxide in the environment is increasing yearly due to human activities and it will affect greenhouse gas. To overcome this issue, adsorption technology found to be the best candidate due to its performance to capture high CO2 with lower capital cost. Much attention has focused on metal-organic framework (MOF) due to high potential of CO2 capture compared with conventional adsorbents. More research has been done on MOF-74 due to presence of the open-metal site that favors CO2 binding. The presence of metal in MOF-74 able to give higher surface area and porosity of the molecules thus result in higher adsorption of CO2. However, there is limited research related to metal in MOF-74 where most focused on the Mg-MOF-74 due to its ability to adsorb twice of CO2 compared with zeolites. Yet, Mg-MOF-74 found to lose stability in presence of water where it's only able to recover 15% from initial adsorption. Synthesizing MOF-74 requires high cost and providing not a promising result for each synthesizes. Thus, this paper introduces to screen MOF-74 for different metal centers using modeling approach by Material Studio. As result, Ni-MOF-74 shows the highest adsorption of CO2 with 12.35mmol/g compared to other metals.

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