Computational methods in heterogeneous catalysis
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …
holds immense promise for the fundamentals-based bottom-up design of novel …
Interfacial segregation and grain boundary embrittlement: An overview and critical assessment of experimental data and calculated results
One of the most dangerous technical failures of materials is intergranular brittle fracture
(temper embrittlement) as it proceeds very quickly and its appearance is often hardly …
(temper embrittlement) as it proceeds very quickly and its appearance is often hardly …
AFLOW: An automatic framework for high-throughput materials discovery
Recent advances in computational materials science present novel opportunities for
structure discovery and optimization, including uncovering of unsuspected compounds and …
structure discovery and optimization, including uncovering of unsuspected compounds and …
Carbon-supported bimetallic Pd–Fe catalysts for vapor-phase hydrodeoxygenation of guaiacol
Carbon-supported metal catalysts (Cu/C, Fe/C, Pd/C, Pt/C, PdFe/C, and Ru/C) were
characterized and evaluated for vapor-phase hydrodeoxygenation (HDO) of guaiacol (GUA) …
characterized and evaluated for vapor-phase hydrodeoxygenation (HDO) of guaiacol (GUA) …
General trends in core–shell preferences for bimetallic nanoparticles
Surface segregation phenomena dictate core–shell preference of bimetallic nanoparticles
and thus play a crucial role in the nanoparticle synthesis and applications. Although it is …
and thus play a crucial role in the nanoparticle synthesis and applications. Although it is …
Investigating the reactivity of single atom alloys using density functional theory
Single atom alloys are gaining importance as atom-efficient catalysts which can be
extremely selective and active towards the formation of desired products. They possess such …
extremely selective and active towards the formation of desired products. They possess such …
Synergistic Catalysis between Pd and Fe in Gas Phase Hydrodeoxygenation of m-Cresol
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 …
for the hydrodeoxygenation (HDO) of m-cresol. It was found that the addition of Pd …
Predicted trends of core− shell preferences for 132 late transition-metal binary-alloy nanoparticles
Transition-metal alloyed nanoparticles with core− shell features (shell enrichment by one of
the metals) are becoming ubiquitous, from (electro-) catalysis to biomedical applications …
the metals) are becoming ubiquitous, from (electro-) catalysis to biomedical applications …
Robust, multi-length-scale, machine learning potential for Ag–Au bimetallic alloys from clusters to bulk materials
Materials composed of Ag, Au, and Ag–Au alloys remain of great interest despite decades of
intense research scrutiny. We interpret these efforts as an impetus for develo** robust …
intense research scrutiny. We interpret these efforts as an impetus for develo** robust …
Promoters in the hydrogenation of alkynes in mixtures: insights from density functional theory
N López, C Vargas-Fuentes - Chemical communications, 2012 - pubs.rsc.org
Hydrogenation of alkyne–alkene mixtures of small sized hydrocarbons has been
traditionally performed with Pd-based catalysts modified by a second metal. Over the last …
traditionally performed with Pd-based catalysts modified by a second metal. Over the last …