相关论文: Doping Effects on the Performance of Paired Metal …
The hybrid nanostructures of nitrogen doped carbon materials and nonprecious transition metals are among the most promising electrocatalysts to replace noble metal catalysts for renewable energy applications. However, the fundamental…
The photocatalytic production of hydrogen peroxide (H$_2$O$_2$) from water is a promising strategy for solar-to-chemical energy conversion. Herein, we investigate the effect of metal-free heteroatom doping (B, O, P, and S) on the…
This study investigates the structural, electronic, and catalytic properties of pristine and doped C$_4$N$_2$ nanosheets as potential electrocatalysts for the hydrogen evolution reaction. The pristine C$_{36}$N$_{18}$ nanosheets exhibit…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
Two-dimensional transition metal dichalcogenides are among the most promising materials for water-splitting catalysts. While a variety of methods have been applied to promote the hydrogen evolution reaction on the transition metal…
Nitrogen doping of the carbon is an important method to improve the performance and durability of catalysts for proton exchange membrane fuel cells by platinum-nitrogen and carbon-nitrogen bonds. This study shows that p-phenyl groups and…
We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
Transition metal dichalcogenides are cheap and earth-abundant candidates for the replacement of precious metals as catalyst materials. Experimental measurements of the hydrogen evolution reaction (HER), for example, have demonstrated…
An effective method for increasing the electrocatalytic activity of metallic glasses (MGs) in hydrogen evolution reaction (HER) is reported. This method applies a noble metal hybridization strategy to design a highly reactive catalyst for…
Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
Laterally nanostructured surfaces give rise to a new dimension of understanding and improving electrochemical reactions. In this study, we present a peculiar mechanism appearing at a metal/insulator interface, which can significantly…
Helium nanodroplets are widely used as a cold, weakly interacting matrix for spectroscopy of embedded species. In this work we excite or ionize doped He droplets using synchrotron radiation and study the effect onto the dopant atoms…
With the global transition towards cleaner energy and sustainable processes, the demand for efficient catalysts, especially for the oxygen reduction reaction, has gained attention from the scientific community. This research work…
Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…
The enhanced photocatalytic performance of doped graphene(GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the…
MXenes with versatile chemistry and superior electrical conductivity are prevalent candidate materials for energy storage and catalysts. Inspired by recent experiments of hybridizing MXenes with carbon materials, here we theoretically…
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2}…
Using a first principles approach, we studied the hydrogen evolution reaction activity of newly synthesized biphenylene and B, N, P decorated biphenylene sheet. hydrogen evolution reaction activity of pristine biphenylene sheet is not…