Orbital occupancy and spin polarization: from mechanistic study to rational design of transition metal-based electrocatalysts toward energy applications

VH Do, JM Lee - ACS nano, 2022 - ACS Publications
Over the past few decades, development of electrocatalysts for energy applications has
extensively transitioned from trial-and-error methodologies to more rational and directed …

Modification strategies for enhancing anti-coking of Ni-, Co-based catalysts during ethanol steam reforming: A review

K Shi, X An, X Wu, X Xie - International Journal of Hydrogen Energy, 2022 - Elsevier
Producing hydrogen from ethanol steam reforming (ESR) is a carbon-neutral and
environment-friendly method, which has been expected to gradually reduce excessive …

Synergistic Catalysis between Pd and Fe in Gas Phase Hydrodeoxygenation of m-Cresol

Y Hong, H Zhang, J Sun, KM Ayman, AJR Hensley… - ACS …, 2014 - ACS Publications
In this work, a series of Pd/Fe2O3 catalysts were synthesized, characterized, and evaluated
for the hydrodeoxygenation (HDO) of m-cresol. It was found that the addition of Pd …

Quantitative Determination of C–C coupling mechanisms and detailed analyses on the activity and selectivity for Fischer–Tropsch Synthesis on Co (0001) …

Z Yao, C Guo, Y Mao, P Hu - ACS Catalysis, 2019 - ACS Publications
The Fischer–Tropsch synthesis plays a significant role in re-forming natural resources to
meet global demand for commodities, while there is ongoing oil depletion and population …

Dehydrogenation selectivity of ethanol on close-packed transition metal surfaces: a computational study of monometallic, Pd/Au, and Rh/Au catalysts

H Li, G Henkelman - The Journal of Physical Chemistry C, 2017 - ACS Publications
Ethanol (EtOH) decomposition has been widely studied in recent years. However, the initial
dehydrogenation selectivity on catalytic surfaces, which plays a crucial role in EtOH partial …

Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu (111)

H Li, W Chai, G Henkelman - Journal of Materials Chemistry A, 2019 - pubs.rsc.org
Recently, we found that the atomic ensemble effect is the dominant effect influencing
catalysis on surfaces alloyed with strong-and weak-binding elements, determining the …

Phenol deoxygenation mechanisms on Fe (110) and Pd (111)

AJR Hensley, Y Wang, JS McEwen - ACS Catalysis, 2015 - ACS Publications
The catalytic deoxygenation of phenolic compounds has become a major area of interest in
recent years because they are produced during the pyrolysis of lignin and are present in …

Catalytic transfer hydrogenation of glucose to sorbitol with Raney Ni catalysts using biomass-derived diols as hydrogen donors

B García, A Orozco-Saumell… - ACS Sustainable …, 2021 - ACS Publications
The catalytic transfer hydrogenation (CTH) of glucose to sorbitol has been studied using a
wide collection of different biomass-derived alcohols and diols as hydrogen donors …

Weakened Interfacial Hydrogen Bond Connectivity Drives Selective Photocatalytic Water Oxidation toward H2O2 at Water/Brookite-TiO2 Interface

G Ren, M Zhou, H Wang - Journal of the American Chemical …, 2024 - ACS Publications
The formation of H2O2 through the two-electron photocatalytic water oxidation reaction
(WOR) is significant but encounters the competition with the four-electron O2 evolution …

Bubble-water/catalyst triphase interface microenvironment accelerates photocatalytic OER via optimizing semi-hydrophobic OH radical

G Ren, M Zhou, P Hu, JF Chen, H Wang - Nature communications, 2024 - nature.com
Photocatalytic water splitting (PWS) as the holy grail reaction for solar-to-chemical energy
conversion is challenged by sluggish oxygen evolution reaction (OER) at water/catalyst …