High coverage adsorption and co-adsorption of CO and H2 on Ru(0001) from DFT and 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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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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CO-ADSORPTION OF CO, H2O AND MECHANISM OF WATER GAS SHIFT REACTION ON ZnO CATALYST SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

Vietnam Journal of Science and Technology ◽

10.15625/2525-2518/55/6a/12369 ◽

2018 ◽

Vol 55 (6A) ◽

pp. 95

Author(s):

Vo Thanh Cong

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Catalyst Surface ◽

Co Adsorption ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Adsorption Of Co ◽

Shift Reaction ◽

Water Gas

In this works, co-adsorption of CO, H2O and mechanism calculations of water gas shift reaction (WGSR) on ZnOcatalyst surface using the density functional theory (DFT) was investigated. Performing the most stable site of co-adsorbed CO and H2O with configuration and adsorption energy on the catalyst surface were indentified. The carboxyl mechanism of WGSR was proposed and examined then. Based on carboxyl mechanism, the beginning of reaction pathway with the most stable co-adsorbed CO and H2O configuration as initial state on ZnOcatalyst surface was considered. The resulted calculations pointed out that the pathway of WGSR mechanisms on the surface was favorable kinetically with rate-determining steps of 1.56 eV.

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Density Functional Theory Study of OH and CO Adsorption on the Pt2Ru3 Surface

ECS Transactions ◽

10.1149/06403.0689ecst ◽

2014 ◽

Vol 64 (3) ◽

pp. 689-695 ◽

Cited By ~ 1

Author(s):

M. K. Alam ◽

H. Takaba

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Co Adsorption ◽

Density Functional Theory Study ◽

Functional Theory

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Thermodynamics of the formation of surface PtO2 stripes on Pt(111) in the absence of subsurface oxygen

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05107d ◽

2020 ◽

Vol 22 (19) ◽

pp. 10634-10640 ◽

Cited By ~ 2

Author(s):

Selwyn Hanselman ◽

Ian T. McCrum ◽

Marcel J. Rost ◽

Marc T. M. Koper

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Surface Oxidation ◽

Functional Theory ◽

Subsurface Oxygen ◽

Atomistic Thermodynamics

This paper examines the thermodynamics of PtO2 stripes formed as intermediates of Pt(111) surface oxidation as a function of the degree of dilation parallel to the stripes, using density functional theory and atomistic thermodynamics.

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