Contribution of DFT to the optimization of Ni-based catalysts for dry reforming of methane: a review
ABSTRACT In recent years, Density Functional Theory (DFT) simulations have been utilized
to gain insight into the Dry Reforming of Methane (DRM) process. It enables new and …
to gain insight into the Dry Reforming of Methane (DRM) process. It enables new and …
[HTML][HTML] Current updates on p-type nickel oxide (NiO) based photocatalysts towards decontamination of organic pollutants from wastewater
KP Makhado, MM Mphahlele-Makgwane… - Materials Today …, 2024 - Elsevier
Nickel oxide (NiO) semiconductor is an interesting material in photocatalysis applications
due to its p-type nature and high hole concentration properties. These properties of NiO …
due to its p-type nature and high hole concentration properties. These properties of NiO …
Defective NiO as a stabilizer for Au single-atom catalysts
Single-atom catalysts show outstanding catalytic activity owing to their different electronic
and structural properties from those of nanoparticulate catalysts. For Au single-atom …
and structural properties from those of nanoparticulate catalysts. For Au single-atom …
Unveiling the mechanistic synergy in Mn-doped NiO catalysts with atomic-burry structure: Enhanced CO oxidation via Ni-OH and Mn bifunctionality
X Zhou, S Fang, T Zhang, Z Wu, J Li, W Wang… - Separation and …, 2025 - Elsevier
The development of non-noble metal catalysts for low-temperature CO oxidation is a pivotal
subject in various disciplines. In this study, an optimized Mn-doped NiO catalyst (Mn-NiO …
subject in various disciplines. In this study, an optimized Mn-doped NiO catalyst (Mn-NiO …
Nonradical activation of peroxydisulfate promoted by oxygen vacancy-laden NiO for catalytic phenol oxidative polymerization
L Liu, Q Liu, Y Wang, J Huang, W Wang, L Duan… - Applied Catalysis B …, 2019 - Elsevier
Engineering the electronic properties of catalysts to facilitate electron transfer and activation
of dynamically stable peroxydisulfate (PDS) offers a promising strategy for efficient …
of dynamically stable peroxydisulfate (PDS) offers a promising strategy for efficient …
Engineering Ni3+ Cations in NiO Lattice at the Atomic Level by Li+ Do**: The Roles of Ni3+ and Oxygen Species for CO Oxidation
X Xu, L Li, J Huang, H **, X Fang, W Liu, N Zhang… - ACS …, 2018 - ACS Publications
To investigate the Li+ do** effect on the structure and reactivity of NiO, a series of NiO
catalysts doped by Li+ cations have been synthesized and probed by using CO oxidation as …
catalysts doped by Li+ cations have been synthesized and probed by using CO oxidation as …
Insights into the role of water and surface OH species in methane activation on copper oxide: a combined theoretical and experimental study
Despite its huge potential, the utilization of methane as a main feedstock for the synthesis of
fuels and value-added chemicals is limited. Earth abundant transition metal oxides (TMOs) …
fuels and value-added chemicals is limited. Earth abundant transition metal oxides (TMOs) …
Structure–activity relationships in Lewis acid–base heterogeneous catalysis
Heterogeneous catalysts are the key components in industrial chemical transformations.
Metal oxides are particularly appealing as catalysts owing to their inherent Lewis acid–base …
Metal oxides are particularly appealing as catalysts owing to their inherent Lewis acid–base …
Solar Cell-Powered Electrochemical Methane-to-Methanol Conversion with CuO/CeO2 Catalysts
Electrochemical CH4 oxidation is attractive as a strategy capable of conversion with high
selectivity, but improving productivity remains a challenge. We demonstrate that CuO/CeO2 …
selectivity, but improving productivity remains a challenge. We demonstrate that CuO/CeO2 …
Fabricating nickel phyllosilicate-like nanosheets to prepare a defect-rich catalyst for the one-pot conversion of lignin into hydrocarbons under mild conditions
B Chen, C He, M Cao, X Qiu, X Ouyang, Y Qian - Green Chemistry, 2022 - pubs.rsc.org
The one-pot conversion of lignin biomass into high-grade hydrocarbon biofuels via catalytic
hydrodeoxygenation (HDO) holds significant promise for renewable energy. A great …
hydrodeoxygenation (HDO) holds significant promise for renewable energy. A great …