相关论文: Mxenes for CO$\rm_{2}$ reduction and catalytically…
Increasing anthropogenic carbon dioxide (CO$_2$) emissions have led to rising global temperatures and climate change. Using earth-abundant metal-oxide catalysts such as Cu$_2$O for reducing CO$_2$ through RWGS reaction seems lucrative. In…
Water gas shift (WGS) reaction is a chemical reaction in which carbon monoxide reacts with water vapor to form carbon dioxide and hydrogen. It is an important reaction industrially used in conjunction with steam reforming of hydrocarbons…
The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M = Ti, Zr,…
In$_2$O$_3$-based catalysts have shown high activity and selectivity for CO$_2$ hydrogenation to methanol, however the origin of the high performance of In$_2$O$_3$ is still unclear. To elucidate the initial steps of CO$_2$ hydrogenation…
Photocatalytic water splitting offers a viable and sustainable method for hydrogen production. MXenes, a class of 2D transition-metal carbides/nitrides, have emerged as potential photocatalysts and co-catalysts due to their tunable…
The compositional and structural flexibility of functionalised two-dimensional metal carbonitrides or MXenes has been exploited through a combinatorial search for new materials that can act as catalysts for photo-assisted water splitting by…
One of the most explored MXenes is Ti3C2Tx, where Tx is designated to inherently form termination species. Among many applications, Ti3C2Tx is a promising material for energy storage, energy conversion, and CO2-capturing devices. However,…
The present study reports the catalytic action of two-dimensional (2D) layered materials (MoS2 and WS2) for improving the de/re-hydrogenation kinetics of MgH2. The MgH2 start desorbing at 277 C with a hydrogen storage capacity of 5.95 wt%…
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…
Hydrogen as the cleanest energy carrier is a promising alternative renewable resource to fossil fuels. There is an ever-increasing interest in exploring efficient and cost-effective approaches of hydrogen production. Recent experiments have…
Gas-solid reactions are cornerstones of many catalytic and redox processes that will underpin the energy and sustainability transition. The specific case of hydrogen-based iron oxide reduction is the foundation to render the global steel…
Hydrogen fuel is an ideal energy source to replace the traditional fossil fuels because of its high energy density and renewability. Electrochemical water splitting is also regarded as a sustainable, cleaning and eco-friendly method for…
Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…
MXenes are a class of 2D/layered materials which are highly conductive, hydrophilic, have a large electrochemical surface area and are easily processible into electrodes for energy applications. Since the discovery of MXenes over ten years…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…
Cobalt-porphyrin catalyzed reductive decomposition of CO2 to CO is investigated based on Koper's water facilitated CO2 reduction mechanism using a simple but accurate protocol based on thermodynamics. In our protocol, accurate predictions…
Copper is a highly promising catalyst for the electrochemical CO$_2$ reduction reaction (CO2RR) since it is the only pure metal that can form highly added-value products such as ethylene and ethanol. Since the CO2RR takes place in aqueous…
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…
A screening study of the steam reforming reaction (CH_4 + H_2O -> CO + 3H_2) on early transition-metal carbides (TMC's) is performed by means of density-functional theory calculations. The set of considered surfaces includes the…
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…