Journal ArticleDOI
Fe and Au-codoping of molybdenum carbide (MoC) nanosheet for hydrogen adsorption
TLDR
In this paper , density functional theory has been used to study the adsorption of atomic hydrogen on the surfaces of Fe and Au-codoped molybdenum carbide (MoC) nanosheet at the PBE0-D3/Gen/6-311 + G(d,p)/L2DZ method.About:
This article is published in Materials Science in Semiconductor Processing.The article was published on 2023-06-01. It has received 0 citations till now. The article focuses on the topics: Adsorption & Nanosheet.read more
References
More filters
Journal ArticleDOI
Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Journal ArticleDOI
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
Marcus D. Hanwell,Marcus D. Hanwell,Donald Ephraim Curtis,David Lonie,Tim Vandermeersch,Eva Zurek,Geoffrey R. Hutchison +6 more
TL;DR: The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology.
Journal ArticleDOI
cclib: A library for package‐independent computational chemistry algorithms
TL;DR: The cclib platform as discussed by the authors is a platform for the development of package-independent computational chemistry algorithms, which can automatically detect, parse, and convert the extracted information into a standard internal representation.
Journal ArticleDOI
Efficient Hydrogen Evolution on Cu Nanodots-Decorated Ni3S2 Nanotubes by Optimizing Atomic Hydrogen Adsorption and Desorption.
TL;DR: The strong interactions between Cu and Ni3S2 cause the Cu NDs/Ni 3S2 NTs-CFs electrocatalysts to exhibit the outstanding HER catalytic performance with low onset potential, high catalytic activity, and excellent stability.
Related Papers (5)
A dft-based analysis of adsorption performance of cu2+ and zn2+ on defective graphene for the application of polluting metal ions treatment
Adsorption of P-Nitrophenol Onto Partially Reduced Graphene Oxide: An Experimental and Theoretical Study:
Mengzhi Yang,Meiling Wang +1 more