Related papers: Pd/Pt embedded CN monolayer as efficient catalysts…
Supported metal in the form of single atoms, clusters, and particles can individually or jointly affect the activity of supported heterogeneous catalysts. While the individual contribution of supported metal to the overall activity of…
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
Solid-state electrolytes, by enabling lithium metal anodes, may significantly increase the energy density of current lithium-ion batteries. However, similar to their liquid counterparts, these hard and stiff electrolytes can still be…
Using first-principles calculations, we study the magnetic properties of a Co monolayer on a Pt(111) surface with a capping monolayer of selected $5d$ elements (Re, Os, Ir, Pt and Au). First we determine the tensorial exchange interactions…
In this work, we employ first-principles simulations to investigate the spin polarization of CeO$_2$-(111) surface and its impact on interactions between a ceria support and Pt nanoparticles. For the first time, we report that the…
For applications in nanomedicine, particles need to be functionalized to prevent protein corona formation and or aggregation. Most advanced strategies take advantage of functional polymers and assembly techniques. Nowadays there is an…
Our first-principles study has revealed unexpected spin polarization of the Pd(001) substrate in contact with antiferromagnetic CoO overlayers. We give an evidence that the ferromagnetism of Pd is caused by the zigzag positions of Co atoms…
The capture and storage of CO2, a major component of greenhouse gases, are crucial steps that can positively impact the global carbon balance. The capture of CO2 has been difficult due to its extremely high stability. In this study, we…
Electrochemical CO2 reduction (CO2R) offers a promising approach to decarbonize chemical manufacturing through production of carbon-neutral fuels. However, insufficient performance and instability of membrane electrode assembly (MEA)…
We present an electron tomography method that allows for the identification of hundreds of electrocatalyst nanoparticles with one-to-one correspondence before and after electrochemical aging. This method allows us to track, in…
Photonic integrated circuits (PICs) enable miniaturization of optical quantum circuits because several optic and electronic functionalities can be added on the same chip. Single photon emitters (SPEs) are central building blocks for such…
We developed a facile and scalable 3-step hydrothermal, electrodeposition, and annealing technique to synthesize a variety of nanowire heterostructures. The heterojunction catalysts of CP-ZnO-MoS2 and CP-ZnO-ZnS-MoS2 both saw an increase in…
Understanding the intricate interplay between soot dynamics and chemical reactions within catalytic diesel particulate filters (CDPF) is crucial for enhancing both filtration efficiency and regeneration performance. In this paper, we…
Photocatalytic oxidation (PCO) is a promising strategy for indoor air purification and outdoor pollutant abatement, potentially offering treatment for climate- and health-relevant pollutants such as methane (CH$_4$), nitrogen oxides…
Infrared reflection absorption spectroscopy (IRAS) offers a powerful route to bridging the materials and pressure gaps between surface science and powder catalysis. Using a newly developed IRAS setup optimised for dielectric single…
Chemisorption process and catalytic activity of CO to CO2 conversion on PdXRu1-X (X : 0, 0.1, 0.3, 0.5, 0.7, 0.9 and 1) extended as a benchmark for further investigation of very complex nanoparticle (NP) structures have been checked into…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…
Plasmons can drive chemical reactions by directly exciting intramolecular transitions. However, strong coupling of plasmons to single molecules remains a challenge as ultra-small mode volumes are required. In the presented work, we propose…
The geometric properties of $\mathrm{Pb-MnO_2}$ composite electrodes are studied, and a general formula is presented for the length of the triple phase boundary (TPB) on two dimensional (2D) composite electrodes using sphere packing and…