Diamond Light Source, the UK national synchrotron is planning an upgrade to the machine and the associated beamlines. One opportunity that this provides is the possibility to convert the VerSoX ambient pressure beamline from a bending magnet source to an undulator source. This benefits the science on the beamline in…
We present a detailed study of the surface structure of sulfated zirconia and changes in the acid-base properties of this material upon sulfonation. By using periodic DFT approaches, we explored alternative configurations for sulfated zirconia after de dissociative adsorption of one and two H2SO4molecules, as well as of the putative…
Introduction A catalyst is, by definition, a substance that accelerates a reaction but is not consumed or changed. Whereas this is generally true when looking at the start and the end of the reaction, it might not be true during the reaction, since catalysts may change dynamically according to the…
Shale gas, an unconventional natural gas resource, offers an opportunity to access a relatively clean fossil fuel, and could potentially lead to energy independence for some countries [1]. Notably, the extraction of shale gas generates large volumes of produced water estimated to be in the range ~15 000 – 23…
The efficient and effective use of the world-leading synchrotron facilities for catalytic research is one of the major successes and driving force of the Catalysis Community, especially in the area of the use of X-ray Absorption Spectroscopy (XAS) and Neutron Scattering. However, the increasing fruitful collaborations are pushing the capacity…
Today, implementing the use of sustainable feedstocks is a vital driver across the chemicals’ manufacturing industries. The dehydration of bio-derived butanol to the corresponding n-butene and/or the di-n-butyl ether has been attracting great industrial interests for decades. Di-n-butyl ether (DnBE) has a variety of uses, for example, DnBE is a safer…
Polycarbonates are a promising class of potentially sustainable polymeric materials. Polycarbonates can be synthesized by ring-opening copolymerisation (ROCOP) reactions between epoxides and CO2, a renewable C1 synthon, or alternatively by ring-opening polymerisation (ROP) of cyclic carbonates, which may in turn be prepared using CO2.1-3 Chemical recycling, in which polymers are…
Given the importance of SO2 as a pollutant species in the environment and its role in the hybrid sulphur (HyS) cycle for hydrogen production, we carried out a density functional theory study of its interaction with the Pt (001), (011), and (111) surfaces. First, we investigated the adsorption of a single…
Chemicals based on renewable resources are much desired in view of the dwindling supply of fossil fuels and the climatic problems caused by the accompanying rise in CO2 production. Polymers are among the highest volume chemical materials and thus their production from renewable resources would be highly rewarding. Two different strategies…
The hydrated hydronium ions in in aqueous phase, on solid surfaces, and nano-sized pores provide a unique environment that modifies the excess chemical potentials, influencing the ground and transition state of reacting molecules. Depending on the environment this may lead to marked changes in catalyzed pathways for acid-base and metal catalyzed…
