Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review

Theoretical Chemistry Accounts ◽

10.1007/s00214-019-2427-0 ◽

2019 ◽

Vol 138 (3) ◽

Author(s):

Ruirui Wang ◽

Junjie Chen ◽

Weilong Zhao ◽

Xinmin Zhang ◽

Jingyu Ran

Keyword(s):

Density Functional Theory ◽

Catalytic Oxidation ◽

Metal Surfaces ◽

Density Functional ◽

Functional Theory ◽

Oxidation Of Methane

Download Full-text

Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces

Surface Science ◽

10.1016/s0039-6028(99)00531-2 ◽

1999 ◽

Vol 433-435 ◽

pp. 119-126 ◽

Author(s):

C Stampfl ◽

M Scheffler

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Catalytic Oxidation ◽

Metal Surfaces ◽

Density Functional ◽

Density Functional Theory Study ◽

Oxidation Of Co ◽

Functional Theory ◽

Transition Metal Surfaces ◽

Catalytic Oxidation Of Co

Download Full-text

Mechanism of the catalytic oxidation of methane on Pt(1 1 1) surfaces in moist environment: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2018.12.055 ◽

2019 ◽

Vol 471 ◽

pp. 566-586 ◽

Author(s):

Ruirui Wang ◽

Junjie Chen ◽

Weilong Zhao ◽

Jing Wen ◽

Haixia Li ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Oxidation ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxidation Of Methane ◽

Moist Environment

Download Full-text

Density Functional Theory Study of the Partial Oxidation of Methane to Methanol on Au and Pd Surfaces

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c06206 ◽

2021 ◽

Author(s):

Ali Nasrallah ◽

Julien Engel ◽

C. Richard A Catlow ◽

David J. Willock

Keyword(s):

Density Functional Theory ◽

Partial Oxidation ◽

Density Functional ◽

Partial Oxidation Of Methane ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxidation Of Methane

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 ◽

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

Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study

Physical Review B ◽

10.1103/physrevb.86.241404 ◽

2012 ◽

Vol 86 (24) ◽

Author(s):

Jun Yan ◽

Karsten W. Jacobsen ◽

Kristian S. Thygesen

Keyword(s):

Density Functional Theory ◽

Surface Plasmons ◽

Noble Metal ◽

Metal Surfaces ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

Download Full-text

Density functional theory study of mercury adsorption on metal surfaces

Physical Review B ◽

10.1103/physrevb.77.115412 ◽

2008 ◽

Vol 77 (11) ◽

Author(s):

Janice A. Steckel

Keyword(s):

Density Functional Theory ◽

Metal Surfaces ◽

Density Functional ◽

Density Functional Theory Study ◽

Mercury Adsorption ◽

Functional Theory

Download Full-text

Exchange-correlation holes in metal surfaces using nonlocal density-functional theory

Physical Review B ◽

10.1103/physrevb.76.075411 ◽

2007 ◽

Vol 76 (7) ◽

Author(s):

Dominik B. Jochym ◽

Stewart J. Clark

Keyword(s):

Density Functional Theory ◽

Metal Surfaces ◽

Density Functional ◽

Functional Theory ◽

Exchange Correlation

Download Full-text

Density-Functional Theory of the Pressure Distribution at Metal Surfaces

physica status solidi (b) ◽

10.1002/pssb.2221100215 ◽

1982 ◽

Vol 110 (2) ◽

pp. 495-498 ◽

Author(s):

J. Heinrichs ◽

P. Magain

Keyword(s):

Density Functional Theory ◽

Pressure Distribution ◽

Metal Surfaces ◽

Density Functional ◽

Functional Theory

Download Full-text

Water adsorption on metal surfaces: A general picture from density functional theory studies

Physical Review B ◽

10.1103/physrevb.69.195404 ◽

2004 ◽

Vol 69 (19) ◽

Author(s):

Sheng Meng ◽

E. G. Wang ◽

Shiwu Gao

Keyword(s):

Density Functional Theory ◽

Metal Surfaces ◽

Density Functional ◽

Water Adsorption ◽

Functional Theory ◽

General Picture

Download Full-text

CO oxidation by MoS2-supported Au19 nanoparticles: effects of vacancy formation and tensile strain

Physical Chemistry Chemical Physics ◽

10.1039/c6cp01100d ◽

2016 ◽

Vol 18 (19) ◽

pp. 13232-13238 ◽

Author(s):

Soonho Kwon ◽

Kihyun Shin ◽

Kihoon Bang ◽

Hyun You Kim ◽

Hyuck Mo Lee

Keyword(s):

Density Functional Theory ◽

Co Oxidation ◽

Catalytic Oxidation ◽

Density Functional ◽

Tensile Strain ◽

Density Functional Theory Calculations ◽

Vacancy Formation ◽

Oxidation Of Co ◽

Functional Theory ◽

Catalytic Oxidation Of Co

The mechanism of the catalytic oxidation of CO activated by MoS2-supported Au19 nanoparticles (NPs) was studied using density functional theory calculations.

Download Full-text