Advanced Materials Research and Technology

A Review of Propane Dehydrogenation Research Based on Density Functional Theory - Part III

2026-10-27T00:38:44+00:00

This part presents experimental-theoretical case studies on single-atom catalysts, dual-atom catalysts, SCALMS, zeolite-confined catalysts, and photothermal systems, followed by the main challenges and future directions for PDH research.

A Review of Propane Dehydrogenation Research Based on Density Functional Theory - Part II

2026-10-27T00:38:44+00:00

This part focuses on DFT studies of non-oxidative, oxidative, and CO2-assisted dehydrogenation mechanisms, selectivity control, anti-coking behavior, active-site identification, and multiscale modeling approaches.

A Review of Propane Dehydrogenation Research Based on Density Functional Theory - Part I

2026-10-27T00:38:44+00:00

This part covers the industrial background of propane dehydrogenation, the motivation for

DFT-based catalyst research, and the main progress on platinum-, chromium-, vanadium-, gallium-, zinc-,

boron-, and other catalyst systems.

Van der Waals interactions and their impacts on the Raman spectra in two-dimensional layered atomic crystals

2026-10-21T03:26:56+00:00

Van der Waals (vdW) interactions in seven typical two-dimensional (2D) bilayer crystals, including
bilayer graphene, MoS₂, WS₂, phosphorene, TaSe₂, SnSe, and WS₂/MoS₂ heterostructure are
examined by first-principles calculations. While the local density approximation (LDA) predicts
a wide variety of binding energies ranging from 9 meV/angstrom² in bilayer graphene to 34 meV/angstrom² in
bilayer SnSe, calculations with vdW corrections at the vdW-DF2 level yield a universal binding
energy: about 19 meV/angstrom², in close agreement with previous report. A detailed analysis of the charge
density redistribution induced by the interlayer coupling reveals a dramatic di erence predicted
from LDA and vdW-DF2 among these layered systems, which span from semiconductors, semimetals
to metals. Finally, effects of interlayer coupling on the electronic and vibrational properties of
recently fabricated WS₂/MoS₂ heterostructure are discussed.

A Simple Electrostatics Model for Nanotube/Metal Junction

2026-10-21T03:00:50+00:00

Making good Nanotube/Metal contact is one of the key requirements in making better performance nanotube electronics. We propose a simple electrostatic model, whose parameters are benchmarked against more sophisticated ab initio simulations, and studied the effects of the nanotube diameter on the quality of the contact. We found that the small effective contact area associated with small diameter tubes limits the injection of holes into the nanotube and deteriorates contact quality. The critical diameter for barrier free injection is ~1.6 nm, which agrees well with experiments. An experimental approach is proposed to verify the correctness of the model and determine the nature of the Nanotube/Metal heterojunction.