Effect of potential on dissociative adsorption of water on titanium assessed by density functional theory calculations

2020 ◽  
Vol 171 ◽  
pp. 109260 ◽  
Author(s):  
Iva Betova ◽  
Martin Bojinov ◽  
Vasil Karastoyanov ◽  
Mina Stancheva
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Adsorption Of Water

Dissociative adsorption of O2 on strained Pt(111)

2018 ◽  
Vol 20 (26) ◽  
pp. 17927-17933 ◽  
Author(s):  
Tiantian Xue ◽  
Chao Wu ◽  
Xiangdong Ding ◽  
Jun Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of O2 and the adsorption of O* adatoms over strained Pt(111) surfaces have been systematically studied using density functional theory calculations.

Coverage dependent water dissociative adsorption on Fe(110) from DFT computation

2015 ◽  
Vol 17 (14) ◽  
pp. 8811-8821 ◽  
Author(s):  
Shaoli Liu ◽  
Xinxin Tian ◽  
Tao Wang ◽  
Xiaodong Wen ◽  
Yong-Wang Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Atomistic Thermodynamics ◽  
Adsorption And Dissociation

Using density functional theory calculations and ab initio atomistic thermodynamics, H2O adsorption and dissociation on the Fe(110) p(4 × 4) surface at different coverages have been computed.

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.

scholarly journals Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

2016 ◽  
Vol 18 (23) ◽  
pp. 15738-15750 ◽  
Author(s):  
Michael Fischer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Changes ◽  
Water Adsorption ◽  
Density Functional Theory Calculations ◽  
Comparative Investigation ◽  
Interaction Energies ◽  
Functional Theory ◽  
Adsorption Of Water

The adsorption of water in six structurally different aluminophosphates and their silicoaluminophosphate analogues is investigated using dispersion-corrected density-functional theory calculations. In addition to predicting the interaction energies, the structural changes of the materials upon water adsorption are assessed.

Molecular or dissociative adsorption of water on clean and oxygen pre-covered Ni(111) surfaces

2019 ◽  
Vol 9 (1) ◽  
pp. 199-212 ◽  
Author(s):  
Ling Zhu ◽  
Chunli Liu ◽  
Xiaodong Wen ◽  
Yong-Wang Li ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Water Adsorption ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Atomistic Thermodynamics ◽  
Adsorption And Dissociation

Water adsorption and dissociation on clean and oxygen pre-covered Ni(111) surfaces have been computed systematically by using density functional theory and ab initio atomistic thermodynamics.

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