Molecularly engineered potential of d-orbital modulated iron-bridged delaminated MBene for rechargeable Zn–air batteries

SW Nam, TH Nguyen, DT Tran, VA Dinh… - Energy & …, 2024 - pubs.rsc.org
An air cathode with high catalytic activity and reversibility toward the oxygen evolution
reaction (OER) and oxygen reduction reaction (ORR) is designed using an engineered Fe d …

Back‐gated van der Waals heterojunction manipulates local charges toward fine‐tuning hydrogen evolution

J Huang, Z Zhuang, Y Zhao, J Chen, Z Zhuo… - Angewandte …, 2022 - Wiley Online Library
Charge redistribution plays a prominent role in interpreting the intrinsic electrocatalytic
mechanism. Establishing a quantitative relationship between the local charges and …

Tuning Fe-spin state of FeN4 structure by axial bonds as efficient catalyst in Li-S batteries

G Qu, K Guo, J Dong, H Huang, P Yuan, Y Wang… - Energy Storage …, 2023 - Elsevier
In lithium-sulfur (Li-S) batteries, the root-cause solution is to accelerate the polysulfide
conversion to their end products by electrocatalysts. Herein, we put forward a molecular spin …

Coupled Yu–Shiba–Rusinov States in Molecular Dimers on NbSe2

S Kezilebieke, M Dvorak, T Ojanen, P Liljeroth - Nano letters, 2018 - ACS Publications
Magnetic impurities have a dramatic effect on superconductivity by breaking the time-
reversal symmetry and inducing so-called Yu–Shiba–Rusinov (YSR) low energy bound …

Transition metal disulfide (MoTe2, MoSe2 and MoS2) were modified to improve NO2 gas sensitivity sensing

L Lin, Z Feng, Z Dong, H Tao, C Hu - Journal of Industrial and Engineering …, 2023 - Elsevier
For the detection of the more hazardous nitrogen oxides (NO 2), there is a need to find a
readily fabricated, low-cost, high-performance two-dimensional material. This paper …

MoS2 do** for enhanced H2S detection

MJ Szary - Applied Surface Science, 2021 - Elsevier
Resistive gas sensors based on sheets of MoS 2 were shown to achieve excellent sensitivity
and high selectivity of detection for NO 2 and NH 3. However, due to the low electric …

Phthalocyanine and metal phthalocyanines adsorbed on graphene: a density functional study

S Feng, N Luo, A Tang, W Chen, Y Zhang… - The Journal of …, 2019 - ACS Publications
Geometries of phthalocyanine (Pc) and metal (M= Cu, Fe, Zn, and Sn) Pc (MPc) adsorption
on graphene have been studied using van der Waals density functional theory, which takes …

Unusual electronic properties of cellulose nanocrystals conjugated to cobalt phthalocyanine: long-lived charge separation and visible-light-driven photocatalytic …

KM Alam, P Kumar, N Chaulagain, S Zeng… - The Journal of …, 2022 - ACS Publications
Octacarboxylated cobalt phthalocyanine (CoPc) was covalently conjugated to cellulose
nanocrystals (CNCs) by employing an esterification protocol. Solid-state NMR, X-ray …

Quasiparticle electronic structure of phthalocyanine: TMD interfaces from first-principles GW

O Adeniran, ZF Liu - The Journal of Chemical Physics, 2021 - pubs.aip.org
Interfaces formed between monolayer transition metal dichalcogenides and (metallo)
phthalocyanine molecules are promising in energy applications and provide a platform for …

Tuning the electronic properties of molybdenum di-sulphide monolayers via do** using first-principles calculations

A Hussain, QUA Asif, AG Nabi, H Asim… - Physica …, 2023 - iopscience.iop.org
In 2D semiconductors, do** offers an effective approach for modulating their structural and
electronic properties-owing to the creation of newly formed chemical bonds and bond …