Experimental studies and molecular modelling of catalytic steam gasification of brown coal containing iron species

► XPS data of catalytic steam gasification of char shows oxygen from steam is distributed as inorganic and organic. ► Higher loadings of polynuclear iron hydroxyl-species lead to greater conversion of char substrate. ► QM-SE molecular modelling data are consistent with experimental results. ► Concerted reaction mechanisms are energetically favoured over discreet mechanisms.