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Surface nitrogen complexes formation upon reaction of coal char with NO at 270 o C in the presence or absence of O 2 and/or H 2 O was studied by XPS. Complexes such as pyrrolic-N type, pyridine-N-oxide, pyridinic-N and -NO 2 were observed. The major increment was in pyridinic-N. Water had a partial inhibition effect while oxygen promotes the formation of the nitrogen...
We present an experimental and theoretical study to provide further insight into the mechanism of CO 2 chemisorption on carbonaceous surfaces. The differential heat of CO 2 adsorption at low and high coverages was determined in the temperature range 553-593 K. We found that the heat profile has two distinct energetic zones that suggest two different adsorption processes. In the low-coverage...
We present a systematic analysis of the accuracy and efficiency of several computational quantum chemistry models for studying reactions involving aromatic systems. In particular, we have examined different multi-layer ONIOM models in which the whole system is divided into subsystems that can be treated at different levels of theory. The carbonaceous surface is modeled by a graphene layer that has...
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