Related papers: CO Oxidation Catalysed by Pd-based Bimetallic Nano…
Single atom catalysts (SACs) based on 2D materials are identified to be efficient in many catalytic reaction. In this work, the catalytic performance of Pd/Pt embedded planar carbon nitride (CN) for CO oxidation, has been investigated via…
Here we show results of first-principles investigations aiming at tuning and controlling the catalytic activity of gold nanoclusters through the design of the underlying support. We show that gold clusters adsorbed on a very thin (2 layers)…
Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…
The coarsening of catalytically-active metal clusters is often accelerated by the presence of gases through the formation of mobile intermediates, though the exact mechanism through which this happens is often subject to debate. We use…
We present lattice-gas modeling of the steady-state behavior in CO oxidation on the facets of nanoscale metal clusters, with coupling via inter-facet CO diffusion. The model incorporates the key aspects of reaction process, such as rapid CO…
A bimetallic Au-Pd catalyst supported on ceriazirconia with Au:Pd molar ratio 0.8 has been synthesized using a simultaneous deposition-precipitation method and oxidized at 250, 450, and 700 $^\circ$C in order to modify its particle size,…
The oxidation of CO on single Pd atoms anchored to MgO(100) surface oxygen vacancies is studied with temperature-programmed-reaction mass-spectrometry and infrared spectroscopy. In one-heating-cycle experiments CO$_2$, formed from O$_2$ and…
Multi-component alloys offer broad tunability for addressing challenges in materials science, but their vast configurational space makes their surface chemistry highly sensitive to operating conditions, for example through adsorption and…
Few-layered potassium nickel and cobalt oxides show drastic differences in catalytic activity based on metal ion preorganization. Uniform compositions $[(\mathrm{CoO}_2/\mathrm{K})_6$ or $(\mathrm{NiO}_2/\mathrm{K})_6]$ show limited…
The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, we studied the…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalization of the use of their expensive components, like noble…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…
A long-standing puzzle for methanol electrooxidation is how to achieve a CO-free pathway and accurately understand the origin of electrocatalytic selectivity. Herein, we unequivocally demonstrate that the Bi-modified Pt/C follows a CO-free…
We report here results of our density functional theory based computational studies of the electronic structure of the Pd-Co alloy electrocatalysts and energetics of the oxygen reduction reaction (ORR) on their surfaces. The calculations…
Electrochemical CO2 reduction is a promising strategy for utilization of CO2 and intermittent excess electricity. Cu is the only single-metal catalyst that can electrochemically convert CO2 to multi-carbon products. However, Cu has an…
Unravelling the origins of single-atom catalyst reactivity is a central challenge in heterogeneous catalysis research. A key question is whether the activity arises solely from atomic isolation or from distinct structural and electronic…
Pt-based electrocatalysts are the primary choice for fuel cells due to their superior oxygen reduction reaction (ORR) activity. To enhance ORR performance and durability, extensive studies have investigated transition metal alloying,…