Ontology highlight
ABSTRACT:
SUBMITTER: Liu X
PROVIDER: S-EPMC11012826 | biostudies-literature | 2024 Mar
REPOSITORIES: biostudies-literature
Liu Xingping X Wang Fumin F Zhao Yalan Y Azhati Arepati A Wang Xingtao X Zhang Zhengliang Z Lv Xueqian X
Materials (Basel, Switzerland) 20240326 7
The study of the adsorption behavior of C, CO and Cl<sub>2</sub> on the surface of ZrSiO<sub>4</sub> is of great significance for the formulation of the technological parameters in the carbochlorination reaction process. Based on first principles, the adsorption structure, adsorption energy, Barder charge, differential charge density, partial density of states and energy barrier were calculated to research the adsorption and reaction mechanism of C and Cl<sub>2</sub> on ZrSiO<sub>4</sub> surface ...[more]