In the Hydrogen based economy, distributed power generation systems using fuel cell technology require modularity. This modularity in power generation can be achieved by process intensification of the equipments involved. The water gas shift reaction is an integral part of hydrocarbon based Hydrogen generation and the reaction is kinetically limited and hence occupies the largest volume. Proces...

in this paper geometry optimization of two ionic complexes such as cr042-gly+1, and mo042- gly+i have been carried out at the hf and b3lyp levels oftheory with 6-31g* basis set in the gas phase. moreover, chemical shift andnatural bond of orbital (nbo) of these compounds have been obtainedusing nmr and nbo methods. finally, the obtained theoretical results werecompared with each other.