Zhang, Hai; Liu, Jiaxun; Shen, Jun; Jiang, Xiumin - In: Energy 82 (2015) C, pp. 312-321
Using pyridine nitrogen as representative of nitrogen-containing char model, detailed theoretical calculations based on DFT (density functional theory) and conventional TST (transition state theory) are carried out to investigate the thermodynamics and kinetics of the heterogeneous interaction...