相关论文: Coking-Resistant Sub-Nano Dehydrogenation Catalyst…
Decomposition of methane using non-thermal plasmas is an attractive route for producing hydrogen-rich gases and valuable carbon nanomaterials. Understanding how plasma discharge modes influence methane decomposition in optimizing…
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
Sequential deprotonation of the Cr3+ hexahydrate in an alkaline environment up to the stage of a charge-neutral active hydroxide was studied via density functional theory. The deprotonation could be characterized as autocatalytic since upon…
Hydrogen is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction (HER), in which electrochemical reduction of protons is…
Metal sulfate formation is one of the major challenges to the emissions aftertreatment catalysts. Unlike the incredibly sulfation prone nature of Pd to form PdSO$_4$, no experimental evidence exits for the PtSO$_4$ formation. Given the…
The C$_4$F$_7$N/CO$_2$/O$_2$ gas mixture is the most promising eco-friendly gas insulation medium available. However, there are few studies on the mechanism of the influence of the buffer gas O2 ratio and its role in the decomposition…
This study reveals the influence of the surface energy and solid/liquid boundary condition on the breakup mechanism of dewetting ultra-thin polymer films. Using silane self-assembled monolayers, SiO$_2$ substrates are rendered hydrophobic…
Efficient artificial photosynthesis systems are currently realized as catalyst- and surfacefunctionalized photovoltaic tandem- and triple-junction devices, enabling photoelectrochemical (PEC) water oxidation while simultaneously recycling…
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH$_4$, new hydrides SnH$_8$, SnH$_{12}$ and…
Pd-based anodes for alcohol oxidation suffer from surface poisoning and sluggish kinetics. Here, we developed Pd-Nb2O5/C nanocomposites to improve ethanol electrooxidation kinetics and CO tolerance in alkaline media. Orthorhombic Nb2O5…
The activation and subsequent covalent coupling of polycyclic aromatic hydrocarbons (PAHs) are of great interest in fields like chemistry, energy, biology, or health, among others. However, this is not a trivial process. So far, it is based…
Co$_3$O$_4$ is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co$_3$O$_4$-water interfaces under operando conditions remains extremely challenging. While ab…
We present a theoretical study of degradation mechanisms for photoinduced oxidation in organic polymers in the condensed phase, using poly(3-hexylthiophene)(P3HT) as an example. Applying density functional theory with a hybrid density…
We study the mitigation of climate tipping point transitions using an energy balance model. The evolution of the global mean surface temperature is coupled with the CO2 concentration through the green house effect. We model the CO2…
Photocatalytic nitrogen fixation provides a promising route to produce reactive nitrogen compounds at benign conditions. Titania has been reported as an active photocatalyst for reduction of dinitrogen to ammonia; however there is little…
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…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…
Using CoOx thin films supported on Au(111) single crystal surfaces as model catalysts for the CO oxidation reaction we show that three reaction regimes exist in response to chemical and topographic restructuring of the CoOx catalyst as a…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
In this work, we were able to significantly increase the activity of boron nitride catalysts used for the oxidative dehydrogenation (ODH) of propane by designing and synthesising boron nitride (BN) supported on dendritic fibrous nanosilica…