Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces

2016 ◽  
Vol 306 ◽  
pp. 35-40 ◽  
Author(s):  
Kanchanok Kodchakorn ◽  
Vannajan Sanghiran Lee ◽  
Janchai Yana ◽  
Piyarat Nimmanpipug
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dissociative Adsorption ◽  
Functional Theory

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.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray
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