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Influence of Group III and IV Elements on the Hydrogen Evolution Reaction of MoS2 Disulfide
Shuang Chen,Yong Pan +1 more
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This article is published in Journal of Physical Chemistry C.The article was published on 2021-06-10. It has received 67 citations till now.read more
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Enhancing catalytic properties of noble metal@MoS2/WS2 heterojunction for the hydrogen evolution reaction
Shuang Chen,Yong Pan +1 more
TL;DR: In this paper , the Pt-doped MoS 2 / WS 2 heterojunction was constructed to investigate its catalytic hydrogen evolution behavior and the performance of the transition metal elements (Pt and Pd) was investigated.
Journal ArticleDOI
Role of hydrogen on the structural stability, mechanical and thermodynamic properties of the cubic TM3Si silicides
TL;DR: In this paper, the influence of hydrogen on the structural stability, mechanical and thermodynamic properties of TM3Si silicides was investigated, and it was shown that the hydrogen is a thermodynamic stability in TM-3Si because of the electronic interaction between hydrogen and TM-Si.
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Influence of noble metals on the electronic and optical properties of LiH hydride: First-principles calculations
TL;DR: In this paper, the influence of noble metals on the electronic and optical properties of LiH hydride was investigated and it was found that only the Pt-doped LiH is a dynamical stability compared to the other noble metals doping.
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First-principles prediction of structure and mechanical properties of TM5SiC2 ternary silicides
Delin Pu,Yong-ming Pan +1 more
TL;DR: In this paper , the structure, elastic properties and ductility of TM5SiC2(TM = Cr, Mo, Nb and W) ternary silicides are studied by the first-principles calculations.
References
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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.
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Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
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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.
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First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
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Sustainable Hydrogen Production
TL;DR: Identifying and building a sustainable energy system are perhaps two of the most critical issues that today's society must address.
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Noble metal interlayer-doping enhances the catalytic activity of 2H–MoS2 from first-principles investigations
Shuang Chen,Yong Pan +1 more