Comparison of the Performance of van der Waals Dispersion Functionals in the Description of Water and Ethanol on Transition Metal Surfaces

Rafael L. H. Freire; Diego Guedes-Sobrinho; Adam Kiejna; Juarez L. F. Da Silva

doi:10.1021/acs.jpcc.7b09749

Comparison of the Performance of van der Waals Dispersion Functionals in the Description of Water and Ethanol on Transition Metal Surfaces

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b09749 ◽

2018 ◽

Vol 122 (3) ◽

pp. 1577-1588 ◽

Cited By ~ 13

Author(s):

Rafael L. H. Freire ◽

Diego Guedes-Sobrinho ◽

Adam Kiejna ◽

Juarez L. F. Da Silva

Keyword(s):

Transition Metal ◽

Metal Surfaces ◽

Van Der Waals ◽

Transition Metal Surfaces

Download Full-text

Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces

Physical Review Materials ◽

10.1103/physrevmaterials.4.025005 ◽

2020 ◽

Vol 4 (2) ◽

Cited By ~ 4

Author(s):

Santosh Adhikari ◽

Hong Tang ◽

Bimal Neupane ◽

Adrienn Ruzsinszky ◽

Gábor I. Csonka

Keyword(s):

Transition Metal ◽

Metal Surfaces ◽

Van Der Waals ◽

Surface Interaction ◽

Density Functionals ◽

Transition Metal Surfaces ◽

Molecule Surface

Download Full-text

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

New Journal of Physics ◽

10.1088/1367-2630/15/5/053046 ◽

2013 ◽

Vol 15 (5) ◽

pp. 053046 ◽

Cited By ~ 118

Author(s):

Wei Liu ◽

Victor G Ruiz ◽

Guo-Xu Zhang ◽

Biswajit Santra ◽

Xinguo Ren ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Surfaces ◽

Density Functional ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Functional Theory ◽

Transition Metal Surfaces

Download Full-text

Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

Surface Science ◽

10.1016/j.susc.2017.11.013 ◽

2018 ◽

Vol 669 ◽

pp. 121-129 ◽

Cited By ~ 8

Author(s):

Walter Malone ◽

Jeronimo Matos ◽

Abdelkader Kara

Keyword(s):

Transition Metal ◽

Metal Surfaces ◽

Van Der Waals ◽

Transition Metal Surfaces

Download Full-text

Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction

The Journal of Physical Chemistry C ◽

10.1021/jp308870d ◽

2012 ◽

Vol 116 (46) ◽

pp. 24695-24705 ◽

Cited By ~ 74

Author(s):

Polina Tereshchuk ◽

Juarez L. F. Da Silva

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Surfaces ◽

Density Functional ◽

Water Adsorption ◽

Van Der Waals ◽

Functional Theory ◽

Transition Metal Surfaces

Download Full-text

van der Waals corrected DFT simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)

Physical Review B ◽

10.1103/physrevb.91.195405 ◽

2015 ◽

Vol 91 (19) ◽

Cited By ~ 32

Author(s):

Pier Luigi Silvestrelli ◽

Alberto Ambrosetti

Keyword(s):

Transition Metal ◽

Metal Surfaces ◽

Van Der Waals ◽

Dft Simulation ◽

Transition Metal Surfaces ◽

Adsorption Processes

Download Full-text

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions

The Journal of Physical Chemistry C ◽

10.1021/jp404487z ◽

2013 ◽

Vol 117 (40) ◽

pp. 20572-20583 ◽

Cited By ~ 112

Author(s):

Handan Yildirim ◽

Thomas Greber ◽

Abdelkader Kara

Keyword(s):

Transition Metal ◽

Surface Chemistry ◽

Metal Surfaces ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Adsorption Characteristics ◽

Transition Metal Surfaces

Download Full-text

Trends in Adsorption Characteristics of Organic Molecules on Transition Metal Surfaces: Role of Surface Chemistry and Van Der Waals Interactions

ECS Meeting Abstracts ◽

10.1149/ma2014-01/44/1693 ◽

2014 ◽

Keyword(s):

Transition Metal ◽

Surface Chemistry ◽

Metal Surfaces ◽

Organic Molecules ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Adsorption Characteristics ◽

Transition Metal Surfaces

Download Full-text

An Extensive Computational Study of the Adsorption of Thiophene on Transition Metal Surfaces: Role of Van Der Waals

ECS Meeting Abstracts ◽

10.1149/ma2014-01/44/1679 ◽

2014 ◽

Keyword(s):

Transition Metal ◽

Metal Surfaces ◽

Computational Study ◽

Van Der Waals ◽

Transition Metal Surfaces

Download Full-text

Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

Surface Science ◽

10.1016/j.susc.2013.12.001 ◽

2014 ◽

Vol 622 ◽

pp. 51-59 ◽

Cited By ~ 62

Author(s):

Bin Liu ◽

Lei Cheng ◽

Larry Curtiss ◽

Jeffrey Greeley

Keyword(s):

Transition Metal ◽

Metal Surfaces ◽

Density Functional ◽

Van Der Waals ◽

Transition Metal Surfaces

Download Full-text

The role of adatoms (C,S) and surface structure in thiophene hydrodesulfurization over transition metal surfaces: A surface science and catalytic study

10.2172/6085390 ◽

1988 ◽

Author(s):

M. E. Bussell

Keyword(s):

Transition Metal ◽

Surface Structure ◽

Surface Science ◽

Metal Surfaces ◽

Thiophene Hydrodesulfurization ◽

Transition Metal Surfaces

Download Full-text