Journal ArticleDOI
Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study
TLDR
In this article, the authors carried out ab initio calculations using density functional theory under the generalized gradient approximation for periodic systems and found that the edge substitution model emerges as the most stable structure and provides an excellent agreement with local structures experimentally determined on real catalysts by extended X-ray absorption fine structure.About:
This article is published in Journal of Catalysis.The article was published on 2000-02-15. It has received 316 citations till now. The article focuses on the topics: Ab initio & Density functional theory.read more
Citations
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Ab-initio simulations of materials using VASP: Density-functional theory and beyond.
TL;DR: The implementation of various DFT functionals and many‐body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures are discussed.
Journal ArticleDOI
Recent advances in the science and technology of ultra low sulfur diesel (ULSD) production
TL;DR: In this paper, the authors discuss the recent advancement on ultra low sulfur diesel (ULSD) production from both scientific and applied point of view, highlighting the importance of catalyst selection and hydrogen consumption issues.
Journal ArticleDOI
Fe, Co, and Ni ions promote the catalytic activity of amorphous molybdenum sulfide films for hydrogen evolution
TL;DR: In this paper, the authors studied the promotional effects of certain transition metal ions on the activity of amorphous MoS3 films and found that Fe, Co, and Ni ions promote the growth of the MoS-3 films, resulting a high surface area and a higher catalyst loading.
Journal ArticleDOI
Efficient and Stable Bifunctional Electrocatalysts Ni/NixMy (M = P, S) for Overall Water Splitting
Gao-Feng Chen,Tianyi Ma,Zhao-Qing Liu,Zhao-Qing Liu,Nan Li,Yu-Zhi Su,Kenneth Davey,Shi-Zhang Qiao +7 more
TL;DR: In this article, three-dimensional (3D) porous Ni/Ni8P3 and Ni/N9S8 electrodes are prepared by sequential treatment of commercial Ni-foam with acid activation, followed by phosphorization or sulfurization, which can act as self-supported bifunctional electrocatalytic electrodes for direct water splitting with excellent activity toward oxygen evolution reaction and hydrogen evolution reaction in alkaline media.
Journal ArticleDOI
Hydrogen evolution on nano-particulate transition metal sulfides.
TL;DR: The hydrogen evolution reaction (HER) on carbon supported MoS2 nanoparticles is investigated and compared to findings with previously published work on Au(111) supported Mo S2, and calculated values for the hydrogen binding energies on each system are compared.
References
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Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
Journal ArticleDOI
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.