Theoretical investigation of CO adsorption on Rhn (n = 3–13) clusters

The adsorption of CO onto Rhn (n = 3–13) clusters has been investigated using the density functional approach. Stable active sites for CO adsorption such as top, bridge, and hollow have been identified on these clusters. Our results show that CO mostly prefers the bridge or top site, except on the Rh4 and Rh11 clusters where it prefers hollow sites. Rh6 demonstrates two different active sites of almost equal energies for CO adsorption. Highly stable clusters show weak CO adsorption behavior. We also observe that the magnetic moment of the clusters is usually reduced after the CO adsorption. The preference of the active sites for CO adsorption has been analyzed using the charge density difference plots.

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Study on adsorption of CO and CO2 by graphene gas sensor

Modern Physics Letters B ◽

10.1142/s0217984921501542 ◽

2021 ◽

pp. 2150154

Author(s):

Wenchao Tian ◽

Jiahao Niu ◽

Wenhua Li ◽

Xiaohan Liu

Keyword(s):

Gas Sensors ◽

Active Sites ◽

Density Functional ◽

Gas Adsorption ◽

Experimental Studies ◽

Detection Accuracy ◽

Functional Theory ◽

Vacancy Defects ◽

Adsorption Of Co ◽

Detection Characteristics

The two-dimensional (2D) plane of graphene has many active sites for gas adsorption. It has broad application prospects in the field of MEMS gas sensors. At present, there are many experimental studies on graphene gas sensors, but it is difficult to accurately control various influencing factors in the experiments. Therefore, this paper applies the first principle based on density functional theory to study the adsorption and detection characteristics of graphene on CO and CO2. The first-principles analysis method was used to study the adsorption characteristics and sensitivity of graphene. The results show that the inductive graphene has a sensitivity of 1.55% and 0.77% for CO and CO2, respectively. The Stone–Wales defects and multi-vacancy defects have greatly improved the sensitivity of graphene to CO, which is 35.25% and 4.14%, respectively. Introduction of defects increases the sensitivity of detection of CO and CO2, but also improves the selective gas detection material of these two gases. Thus, the control and selectively introducing defects may improve the detection accuracy of the graphene CO and CO2.

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Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach

International Journal of Quantum Chemistry ◽

10.1002/qua.20462 ◽

2005 ◽

Vol 102 (5) ◽

pp. 820-828 ◽

Cited By ~ 13

Author(s):

Carlos Quintanar ◽

Reyna Caballero ◽

V. M. Castaño

Keyword(s):

Density Functional ◽

Functional Approach ◽

Adsorption Of Co

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Kinetics and Thermodynamics of CO Oxidation by (TiO2)6

10.22541/au.161243970.07303869/v1 ◽

2021 ◽

Author(s):

Navjot Kaur ◽

Neetu Goel ◽

Michael Springborg ◽

Mohammad Molayem

Keyword(s):

Co Oxidation ◽

Active Sites ◽

Density Functional ◽

Harmonic Approximation ◽

Oxidation Mechanism ◽

Structural Isomers ◽

Reactivity Descriptors ◽

Co Oxidation Reaction ◽

Adsorption Of Co ◽

Global And Local

Molecular level insights into the mechanism and thermodynamics of CO oxidation by a (TiO) cluster have been obtained through density functional calculations. Thereby, we have considered as an example, two different structural isomers of (TiO) with the purpose of understanding the interplay between local structure and activity for the CO oxidation reaction. Active sites in the two isomeric forms were identified on the basis of global and local reactivity descriptors. For the oxidation of CO to CO2 we considered both sequential and simultaneous adsorption of CO and O2 on (TiO2)6 cluster through the ER and LH mechanisms, respectively. Three different pathways were obtained for CO oxidation by (TiO2)6 cluster, and the mechanistic route of each pathway were identified by locating the transition-state and intermediate structures. The effects of temperature on the rate of the reaction was investigated within the harmonic approximation. The structure-dependent activity of the cluster was rationalized through reactivity descriptors and analysis of the frontier orbitals. Finally, we also considered the effects of a support, i.e., graphene, on the oxidation mechanism.

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THEORETICAL INVESTIGATION OF O2 AND H2O CO-ADSORPTION ON CumCon(m+n=2∼7) CLUSTERS

Surface Review and Letters ◽

10.1142/s0218625x19500641 ◽

2019 ◽

Vol 26 (09) ◽

pp. 1950064

Author(s):

PEIYING HUO ◽

XIURONG ZHANG ◽

ZHICHENG YU ◽

KUN GAO

Keyword(s):

Charge Transfer ◽

Theoretical Investigation ◽

Density Functional ◽

Theoretical Study ◽

Co Adsorption ◽

Density Functional Method ◽

Functional Method

A theoretical study was carried out of CumCon-O2-H2O ([Formula: see text]) clusters using density functional method. The results indicate that O2 and H2O molecules are adsorbed at top sites. The presence of H2O promotes more charge transfer to anti-bonding orbitals of O2 molecules which can lead to the elongation of O–O bond. And the effect of charge transfer suggests the occurrence of chemisorption. Comparison between CumCon-O2 and CumCon-O2-H2O, PDOS are also discussed.

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High coverage adsorption and co-adsorption of CO and H2 on Ru(0001) from DFT and thermodynamics

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02486b ◽

2015 ◽

Vol 17 (29) ◽

pp. 19446-19456 ◽

Cited By ~ 26

Author(s):

Peng Zhao ◽

Yurong He ◽

Dong-Bo Cao ◽

Xiaodong Wen ◽

Hongwei Xiang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Co Adsorption ◽

High Coverage ◽

Functional Theory ◽

Adsorption Of Co ◽

Atomistic Thermodynamics

The adsorption and co-adsorption of CO and H2 at different coverages on p(4 × 4) Ru(0001) have been computed using periodic density functional theory (GGA-RPBE) and atomistic thermodynamics.

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CO-ADSORPTION CALCULATIONS OF CO AND H2O MOLECULES ON ATOMIC CU CLUSTER DEPOSITED ZNO SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

Journal of Science and Technology - IUH ◽

10.46242/jst-iuh.v27i03.536 ◽

2020 ◽

Vol 27 (03) ◽

Author(s):

VO THANH CONG ◽

QUY DIEM DO ◽

PHAM THANH TAM ◽

VAN THANH KHUE ◽

PHAM VAN TAT

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Density Functional ◽

Co Adsorption ◽

Surface Model ◽

Density Functional Theory Study ◽

Functional Theory ◽

Copper Clusters ◽

Adsorption Of Co ◽

Insight Into

Calculations of adsorption and reaction mechanism on ZnO surface have been investigated. In this work, the deposition of six atomic copper clusters (6Cu) on ZnO surface (called 6Cu/ZnO model), using density functional theory was employed to calculate for CO and H2O co-adsorption. In performance, on ZnO surface, 6Cu were adsorbed to obtain four stable sites of 6Cu/ZnO model, called as 6Cu-I, 6Cu-II, 6Cu-III, and 6Cu-IV. The calculated results found that the 6Cu-IV was the most stable surface model, thus, used to examine the co-adsorption of CO and H2O molecules. Further, CO and H2O co-adsorption on ZnO surface were calculated also to compare with 6Cu/ZnO surface. Based on co-adsorption energy calculations indicated that CO and H2O co-adsorption on 6Cu/ZnO surface were more favorable than on ZnO surface. The studied results will provide an insight into the effective adsorption of cluster on ZnO-based surface by deposition.

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Interaction of CO with Pd-Doped α-Fe2O3 (001) in the CLC System: A Density Functional Analysis

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.403-408.2285 ◽

2011 ◽

Vol 403-408 ◽

pp. 2285-2288 ◽

Cited By ~ 1

Author(s):

Wu Qin ◽

Qiu Luan Chen ◽

Tie Cheng Wang ◽

Ning Wang ◽

Wen Yan Li ◽

...

Keyword(s):

Density Functional Theory ◽

Functional Analysis ◽

Surface Layer ◽

Active Sites ◽

Density Functional ◽

Theoretical Interpretation ◽

Functional Theory ◽

System A ◽

Adsorption Of Co ◽

The Ideal

The present work is devoted to the theoretical interpretation of interaction of CO molecule with Pd-doped α-Fe2O3(001) using density functional theory (DFT). Two doping types were taken into account, which either a pair of Fe atoms of α-Fe2O3(001) surface was replaced by Pd or a pair of Pd atoms embedded into the vacancy between surface layer and sub-surface layer of α-Fe2O3(001). Three different active sites of the α-Fe2O3(001) surface and the Pd-doped α-Fe2O3(001) surface were considered for the interaction between CO and these surfaces. We found that the binding energy of CO on Pd-doped α-Fe2O3(001) surface was much more than that of the clean α-Fe2O3(001) surface. Results indicated metallic atoms are a Subscript text ctive site for adsorption of CO molecule, and the S(001) while interaction between CO molecule and surface doped by replacing Fe atom with Pd atom, stronger interaction happen between CO molecule and Pd embedded-doped α-Fe2O3(001) surface than that between CO molecule and the ideal surface, leading to the formation of CO2precursor species.

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Adsorption of CO on cluster models of platinum (111): A four-component relativistic density-functional approach

Physical Review B ◽

10.1103/physrevb.64.235411 ◽

2001 ◽

Vol 64 (23) ◽

Cited By ~ 26

Author(s):

D. Geschke ◽

T. Baştuğ ◽

T. Jacob ◽

S. Fritzsche ◽

W.-D. Sepp ◽

...

Keyword(s):

Density Functional ◽

Functional Approach ◽

Cluster Models ◽

Adsorption Of Co

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Coverage dependent adsorption and co-adsorption of CO and H2 on the CdI2-antitype metallic Mo2C(001) surface

Physical Chemistry Chemical Physics ◽

10.1039/c4cp04331f ◽

2015 ◽

Vol 17 (3) ◽

pp. 1907-1917 ◽

Cited By ~ 12

Author(s):

Tao Wang ◽

Xinxin Tian ◽

Yong Yang ◽

Yong-Wang Li ◽

Jianguo Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Co Adsorption ◽

Functional Theory ◽

Surface Termination ◽

Adsorption Of Co

The adsorption and co-adsorption of CO and H2 at different coverage on the CdI2-antitype metallic Mo2C(001) surface termination have been systematically computed at the level of periodic density functional theory.

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