Carbon removal from the anode triple-phase boundary (TPB) of solid oxide fuel cells (SOFCs) by adsorbed water molecule was studied using the density functional calculations, and a detailed dynamic picture was presented. It is found that the adsorbed H2O molecule can dissociate easily at the Ni/YSZ interface and on the YSZ part compared with the Ni part and react with the interface carbon to form the CHO species. The dissociation process of CHO to CH and 0 is more favorable as compared with that of CHO to CO and H. The CH fragment can easily diffuse to the 0 vacancy formed in the dynamic reaction processes and dissociate into C and H, which regenerates carbon at the interface. This might be the main reasons for the low efficiency of carbon removal from the TPB of Ni/YSZ by adsorbed water. (C) 2015 Elsevier B.V. All rights reserved.