Enhanced VOCs adsorption on Group VIII transition metal-doped MoS2: A DFT study

C Shen, YQ Chen, W Zhao - Chemical Physics, 2025 - Elsevier
Volatile organic compounds (VOCs) represent a significant category of toxic and harmful air
pollutants. Among the various abatement techniques available for VOCs, adsorption …

An effective strategy for CO 2 reduction to C1 products using Cu-embedded MoS 2 electrocatalyst: DFT study

T Doulassiramane, N Arumugam… - New Journal of …, 2023 - pubs.rsc.org
Excessive emission of CO2 has caused a critical greenhouse effect that is emerging as a
major threat to the environment. Electrocatalytic reduction of CO2 is an advanced …

Tuning covalent bonding of single transition metal atom doped in S vacant MoS2 for catalytic CO2 reduction reaction product selectivity

P Mano, T Jitwatanasirikul, T Roongcharoen… - Applied Surface …, 2025 - Elsevier
Do** transition metal (TM) atoms to the abundant S-vacancy (SV) on the basal plane of
MoS 2 has been recognized as a viable strategy to increase electrocatalytic CO 2 reduction …

Role of sulfur vacancies in MoS 2 monolayers in stabilizing Co atoms for efficient CO oxidation

M Li, T Li, Y **g - RSC advances, 2022 - pubs.rsc.org
By performing first-principles calculations, a MoS2 monolayer with a Co atom doped at the
sulfur defect (Co-SMoS2) was investigated as a single-atom catalyst (SAC) for CO oxidation …