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Carbonyl Sulfide (OCS) is a toxic gas produced during the refinement of oil, use of diesel engines, and as a byproduct of natural gas. Excess exposure can cause severe skin burns as well as breathing difficulties. Two approaches are available to remove this toxic chemical from the air: ( 1) to isolate the gas after it has been produced and released into the atmosphere or (2) to remove the gas as it is being produced during combustion. Potential energy surfaces (PES) for a series of OCS capture reactions by NH3 in the presence of H2O are currently being calculated at the MP2/a(D+d) level in the gas phase. G3(MP2) calculations are in progress. The polar nature of OCS leads to two possible proton transfer scenarios: (1) to the oxygen atom and (2) to the sulfur atom. The results have significant implications regarding the thermodynamic nature of the mechanisms by which OCS can be efficiently and practically captured. Future research will focus on capturing OCS by additional amines and water in both gaseous and aqueous phases.

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Higher Education | Scholarship of Teaching and Learning

Predicting the Mechanisms of OCS Capture by NH3 and Water -  An Exemplar Benchmark Study



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