Theoretical studies of metal-organic frameworks: Calculation methods and applications in catalysis, gas separation, and energy storage

G Hai, H Wang - Coordination Chemistry Reviews, 2022 - Elsevier
Abstract Metal-organic frameworks (MOFs), a functional material with a large specific surface
area and high porosity have attracted increasing attention for their great potential in various …

First-principles study on electronic and optical properties of van der Waals heterostructures stacked by g-ZnO and Janus-WSSe monolayers

S Feng, J Liu, J Chen, L Su, F Guo, C Tang… - Applied Surface …, 2022 - Elsevier
In this paper, we designed van der Waals heterostructures by stacking g-ZnO and Janus
WSSe monlayers with each other, and selected two most stable structures of them for in …

Oxygen Vacancies ZnO1–x as Anode Materials for Superior-Performance Zinc-Nickel Alkaline Batteries

J Cai, L Yuan, H Liang, J Xu, J Wu, Z Luo… - Industrial & …, 2023 - ACS Publications
Zinc-nickel (Zn-Ni) alkaline batteries have appealed extensive research interest due to their
low cost, high safety, and high energy density, which are favorable competitors in zinc …

Hydrogen production from water using MoX2/ZnO (X: S, Se) heterostructures as photocatalysts

NK Sharma, A Kapila, V Vivek, H Sharma - Materials Today Sustainability, 2022 - Elsevier
The role of two-dimensional heterostructures (HSs) in clean hydrogen production through
photocatalytic water splitting has been paid enormous attention. Herein, we report a HS of …

Electronic bandstructure modulation of MoX2/ZnO (X: S, Se) heterostructure by applying external electric field

NK Sharma, S Sahoo, MC Sahu, SK Mallik… - Surfaces and …, 2022 - Elsevier
The electronic properties of 2-Dimensional Van der Waals heterostructure of MX 2 (M: Mo, X:
S, Se) and graphene-like ZnO by applying an external electric field (EF) in the range-0.50 …

Electric-field-and strain-induced adjustability of vdW heterostructure of g-ZnO/2H-TiS2 for optoelectronic applications

K Rahimi - Materials Letters, 2021 - Elsevier
Using first-principles calculations based on density functional theory, we proposed the vdW
g-ZnO/2H-TiS 2 heterostructure for potential optoelectronic devices adjustable by the electric …

Tunable electronic properties of the novel g-ZnO/1T-TiS 2 vdW heterostructure by electric field and strain: crossovers in bandgap and band alignment types

K Rahimi - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
A relatively new and promising method to tune properties of monolayers is by forming a
heterostructure of them. Here, the van der Waals heterostructure of graphene-like zinc oxide …

Boron nitride nanotubes for curcumin delivery as an anticancer drug: a DFT investigation

S Nafiu, VA Apalangya, A Yaya, EB Sabi - Applied Sciences, 2022 - mdpi.com
The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT)
that interacts with the curcumin molecule as an anticancer drug were studied using ab initio …

Two-dimensional heterostructures formed by graphenelike ZnO and MgO monolayers for optoelectronic applications

M Seyedmohammadzadeh, C Sevik, O Gülseren - Physical Review Materials, 2022 - APS
Two-dimensional heterostructures are an emerging class of materials for novel applications
because of extensive engineering potential by tailoring intriguing properties of different …

First-principles calculations of phosphorus-doped SnO2 transparent conducting oxide: Structural, electronic, and electrical properties

F Mondaca, FA Calderón, S Conejeros… - Computational Materials …, 2023 - Elsevier
The structural and electronic properties of phosphorus-doped tin oxide (PTO) were
investigated by density functional theory (DFT). The lattice parameters computed with the …