A theoretical study of formaldehyde adsorption and decomposition on a WC (0001) surface.

ABSTRACT: A lot of research attention has been paid to designing and exploring efficient adsorbents for HCHO adsorption and decomposition. Herein, we have demonstrated a highly active material, WC, for HCHO adsorption through first-principles calculations. Due to the exposed three-coordinated W atoms (W_3c) of the WC (0001) surface, HCHO molecules can be settled on the WC (0001) surface through newly formed O_F-W_3c and/or C_F-W_3c bonds, forming different adsorption configurations. When settled on the WC (0001) surface, the molecular configuration of the HCHO molecule and the corresponding C_F-H_F and C_F-O_F bond lengths would be greatly changed. Due to the enlarged C_F-H_F and C_F

SUBMITTER: Wang D 

PROVIDER: S-EPMC9086214 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature