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Photocatalytic CO2 Reduction: A Review of Ab Initio Mechanism, Kinetics, and Multiscale Modeling Simulations
Climate change has prompted scientists to search for possible ways of reducing CO2
emissions or even capturing it from the atmosphere. Catalytic reduction of CO2 into value …
emissions or even capturing it from the atmosphere. Catalytic reduction of CO2 into value …
Single-Atom Pd Catalyst on a CeO2 (111) Surface for Methane Oxidation: Activation Barriers and Reaction Pathways
Employing density functional theory, we delved into the comprehensive pathways for
methane oxidation on the Pd single atom supported with CeO2 (111) encompassing …
methane oxidation on the Pd single atom supported with CeO2 (111) encompassing …
CO2 activation on small Cu-Ni and Cu-Pd bimetallic clusters
The use of CO 2 to produce methanol is a reaction of growing interest, where bimetallic Cu-
M catalysts become relevant as an alternative to the known Cu/Zn/Al 2 O 3 catalyst …
M catalysts become relevant as an alternative to the known Cu/Zn/Al 2 O 3 catalyst …
Density functional and microkinetic study of CO2 hydrogenation to methanol on subnanometer Pd cluster doped by transition metal (M= Cu, Ni, Pt, Rh)
We study the CO 2 hydrogenation to methanol on subnanometer Pd 7 and transition metal
doped Pd 6 M (M= Cu, Ni, Pt, and Rh) clusters using a combination of density functional …
doped Pd 6 M (M= Cu, Ni, Pt, and Rh) clusters using a combination of density functional …
DFT and microkinetic investigation of methanol synthesis via CO 2 hydrogenation on Ni (111)-based surfaces
A DFT study of methanol production via CO2 hydrogenation reactions on clean Ni (111) and
Ni (111)–M (M= Cu, Pd, Pt, or Rh) surfaces has been performed. The reaction network of this …
Ni (111)–M (M= Cu, Pd, Pt, or Rh) surfaces has been performed. The reaction network of this …
[HTML][HTML] Tuning the Electronic Properties of CumAgn Bimetallic Clusters for Enhanced CO2 Activation
The urgent demand for efficient CO2 reduction technologies has driven enormous studies
into the enhancement of advanced catalysts. Here, we investigate the electronic properties …
into the enhancement of advanced catalysts. Here, we investigate the electronic properties …
Remarkable reactivity of Fe modified Cu (100) surface towards CO2 decomposition: A DFT study
A Hussain, AG Nabi, S Javaid - Materials Today Communications, 2023 - Elsevier
First principle calculations have been performed on Fe doped Cu (100) slab model systems
employing GGA at PW-91 level to study the carbon dioxide (CO 2) reduction. Some …
employing GGA at PW-91 level to study the carbon dioxide (CO 2) reduction. Some …
Multistep CO2 Activation and Dissociation Mechanisms on PdxPt4–x Clusters in the Gas Phase
Palladium, platinum, and their alloys are promising catalysts for electrochemical CO2
reduction reactions (CO2RR), leading to the design of durable and efficient catalysts for the …
reduction reactions (CO2RR), leading to the design of durable and efficient catalysts for the …
Unraveling Lewis acid-base sites in defected MOFs for catalyzing dicyclopentadiene hydrogenation via a DFT study and descriptor exploration
L Wang, Z Liu, H Gao, J Chen, J Wang, P Yang… - Journal of …, 2024 - Elsevier
Abstract The 12-connected UiO-66 MOFs with great defect regulation ability have attracted
significant attention due to the easily tunable electronic structure and surface electrostatic …
significant attention due to the easily tunable electronic structure and surface electrostatic …
Mixed‐matrix membranes based on Li1.6Mn1.6O4 (LMO) ultrathin nanosheet for high‐performance CO2 separation
F Liu, W Zhu, M Gou, H Cao… - Journal of the Chinese …, 2022 - Wiley Online Library
Abstract Two‐dimensional flake Li1. 6Mn1. 6O4 (LMO) was added to the Pebax® MH 1657
(Pebax) matrix to prepare mixed‐matrix membranes (MMMs) for CO2/CH4 mixed gas …
(Pebax) matrix to prepare mixed‐matrix membranes (MMMs) for CO2/CH4 mixed gas …