Photocatalytic CO2 Reduction: A Review of Ab Initio Mechanism, Kinetics, and Multiscale Modeling Simulations

Z Kovacic, B Likozar, M Hus - ACS catalysis, 2020 - ACS Publications
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 …

CO2 activation on small Cu-Ni and Cu-Pd bimetallic clusters

A Alvarez-Garcia, E Flórez, A Moreno… - Molecular …, 2020 - Elsevier
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 …

Density functional and microkinetic study of CO2 hydrogenation to methanol on subnanometer Pd cluster doped by transition metal (M= Cu, Ni, Pt, Rh)

AG Saputro, AL Maulana, F Fathurrahman… - International Journal of …, 2021 - Elsevier
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 …

DFT and microkinetic investigation of methanol synthesis via CO 2 hydrogenation on Ni (111)-based surfaces

AL Maulana, RID Putra, AG Saputro… - Physical Chemistry …, 2019 - pubs.rsc.org
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 …

Theoretical investigations on structural, electronic, adsorptive and catalytic properties of BiPdn (n= 2-20) bimetallic nanoclusters

SY Zhong, SY Wu, JX Guo, GQ Shen, XY Li… - Journal of Non-Crystalline …, 2022 - Elsevier
Through electrochemical reduction, toxic air pollutants (such as nitric oxide (NO) and carbon
monoxide (CO)) can be converted into less harmful gases N 2 O and CO 2. In this article, the …

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 …

Single-Atom Pd Catalyst on a CeO2 (111) Surface for Methane Oxidation: Activation Barriers and Reaction Pathways

S Tomar, BS Bhadoria, H Jeong, JH Choi… - The Journal of …, 2024 - ACS Publications
Employing density functional theory, we delved into the comprehensive pathways for
methane oxidation on the Pd single atom supported with CeO2 (111) encompassing …

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 …

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 …

Reaction Mechanism and Kinetics for the Selective Hydrogenation of Carbon Dioxide to Formic Acid and Methanol over the [Cu2]0,±1 Dimer

S Neog, D Dowerah, N Biswakarma… - The Journal of …, 2023 - ACS Publications
With the rapid growth of industrialization, deforestation, and burning of fossil fuels,
undeniably there has been an incredible escalation of the CO2 concentration in the …