From Nondissociative to Dissociative Adsorption of Benzene-thiol on Au(111): A Density Functional Theory Study

2011 ◽  
Vol 116 (1) ◽  
pp. 1002-1011 ◽  
Author(s):  
Xiaoli Fan ◽  
Qiong Chi ◽  
Chong Liu ◽  
Woonming Lau
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study into H2O dissociative adsorption on the Fe5C2(010) surface

2013 ◽  
Vol 468 ◽  
pp. 370-383 ◽  
Author(s):  
Rui Gao ◽  
Dong-Bo Cao ◽  
Shaoli Liu ◽  
Yong Yang ◽  
Yong-Wang Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Density functional theory study of thermodynamic and kinetic isotope effects of H2/D2 dissociative adsorption on transition metals

2018 ◽  
Vol 8 (13) ◽  
pp. 3321-3335 ◽  
Author(s):  
Yunhai Bai ◽  
Benjamin W. J. Chen ◽  
Guowen Peng ◽  
Manos Mavrikakis
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Active Sites ◽  
Density Functional ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Kinetic Isotope

Thermodynamic/kinetic isotope effects for H2/D2 dissociative adsorption calculated on metal surfaces offer a means to identify active sites.

DENSITY FUNCTIONAL THEORY STUDY OF Na ON Al(111) AND O ON Ru(0001)

1996 ◽  
Vol 03 (04) ◽  
pp. 1567-1577 ◽  
Author(s):  
C. STAMPFL
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Gradient Corrections ◽  
Saturation Coverage ◽  
The Stability ◽  
Adsorption Systems

The success of density functional theory for the description of the adsorption of atoms on surfaces is well established and, based on recent calculations using gradient corrections, it has been shown that it also describes well the dissociative adsorption of molecules at surfaces — admittedly, however, the database for reactions at surfaces is still somewhat small. In this paper the power of density functional theory calculations is demonstrated through investigations for two different adsorption systems, namely one with a strongly electropositive adsorbate [Na on Al(111)] and one with a strongly electronegative adsorbate [O on Ru(0001)]. In each case, new hitherto unexpected adsorbate phases have been predicted by the theory: for Na on Al(111) the stability of a “four-layer” surface alloy was identified while for O on Ru(0001) it was predicted that the formation of a (1×1)-O adlayer should be possible which implies that the apparent saturation coverage of Θo=1/2 is due to kinetic hindering.

Sign in / Sign up

Export Citation Format

Share Document