Chrome Extension
WeChat Mini Program
Use on ChatGLM
VIPCreated with Sketch.

A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2

Srinivas Rangarajan,Manos Mavrikakis

Surface Science（2022）

Cited 2|Views6
No score
Abstract
•Comparing 7 dispersion methods for binding of 10 adsorbates on basal plane of MoS2.•vdW-DF and PBE-D3 closest to experimental isosteric heats.•Magnitude of dispersion proportional to the number of heavy atoms in the adsorbate.•Dispersion can be significant (0.05 – 0.09 eV/heavy atom) for large molecules.•Provide quick calculation of dispersion corrections for studying other MoS2 sites.
More
Translated text
AI Read Science
Must-Reading Tree
Example
Generate MRT to find the research sequence of this paper
Chat Paper
Summary is being generated by the instructions you defined