Promoting effect of oxygen vacancies in Co/CoAl2O4 catalyst steered with a straightforward method on hydrogenation of furfural to 2-methylfuran
Y Li, Q Shen, Y Nian, F Wang, X Zhang, Z Zhang… - Applied Catalysis B …, 2024 - Elsevier
The exploitation of base metal catalysts to upgrade biomass chemicals remains a daunting
challenge and a sustainable strategy. Here, a series of Co-Al spinel catalysts are rapidly …
challenge and a sustainable strategy. Here, a series of Co-Al spinel catalysts are rapidly …
Insight into the solvent effects on ethanol oxidation on Ir (100)
Solvent effects have always been a non-negligible factor for aqueous catalytic reactions,
though few studies have been devoted towards the molecular understanding and impact of …
though few studies have been devoted towards the molecular understanding and impact of …
Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces
Herein, a comprehensive computational study of the impact of solvation on the reduction
reaction of CO2 to formic acid (HCOOH) and carbon monoxide on Pb (100) and Ag (100) …
reaction of CO2 to formic acid (HCOOH) and carbon monoxide on Pb (100) and Ag (100) …
[HTML][HTML] Structure design and mechanism study of Sc@ P10C12M2 catalysts for methanol dehydrogenation to methyl formate
W Wang, RP Ren, YK Lv - Arabian Journal of Chemistry, 2024 - Elsevier
Abstract The Sc@ P 10 C 12 M 2 catalysts were first constructed and utilized for methanol
conversion reaction. In this work, DFT-D3 calculations were employed to investigate the …
conversion reaction. In this work, DFT-D3 calculations were employed to investigate the …
Solvent-mediated in situ growth and assembly of gold nanoparticles@ carbon dots for rapid colorimetric nonenzymatic alcohol sensing
C Tong, X Tong, Y Cao, G Cai, T Wang, Q Wei, S Shi… - Carbon, 2022 - Elsevier
The fundamental mechanism underlying solvent-mediated carbon dots (CDs) reduction of
HAuCl 4 to form gold nanoparticles (AuNPs), and the surface characteristics deciding their …
HAuCl 4 to form gold nanoparticles (AuNPs), and the surface characteristics deciding their …
Theoretical investigation of the cooperative effect of solvent: a case study
The effect of solvent was investigated at the DFT level, M06-2X/6-31++ G (d, p), for the
implicit, namely the universal solvent model based on solute electron density (SMD) and …
implicit, namely the universal solvent model based on solute electron density (SMD) and …
Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt (111) terrace sites
A prominent role of water in aqueous-phase heterogeneous catalysis is to modify free
energies; however, intuition about how is based largely on pure metal surfaces or even …
energies; however, intuition about how is based largely on pure metal surfaces or even …
Modeling interfacial electric fields and the ethanol oxidation reaction at electrode surfaces
The electrochemical environment present at surfaces can have a large effect on intended
applications. Such environments may occur, for instance, at battery or electrocatalyst …
applications. Such environments may occur, for instance, at battery or electrocatalyst …
2D carbon nanotubene and its hetero-bimetal-contain derivatives: A new family of carbon allotropes for promoting CO2 reduction
Y Mei, H Huang, Y **a, Y Bao, H Chen - Chemical Engineering Science, 2024 - Elsevier
Electrocatalysts are crucial for the electrochemical conversion of CO 2 into valuable
chemicals. By employing density functional theory calculations, this study introduces the …
chemicals. By employing density functional theory calculations, this study introduces the …
A fast–slow method to treat solute dynamics in explicit solvent
Aiming to reduce the computational cost in the current explicit solvent molecular dynamics
(MD) simulation, this paper proposes a fast–slow method for the fast MD simulation of …
(MD) simulation, this paper proposes a fast–slow method for the fast MD simulation of …