Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface.

ABSTRACT: Electrified solid/liquid interfaces are the key to many physicochemical processes in a myriad of areas including electrochemistry and colloid science. With tremendous efforts devoted to this topic, it is unexpected that molecular-level understanding of electric double layers is still lacking. Particularly, it is perplexing why compact Helmholtz layers often show bell-shaped differential capacitances on metal electrodes, as this would suggest a negative capacitance in some layer of interface water. Here, we report state-of-the-art ab initio molecular dynamics simulations of electrified Pt(111)/water interfaces, aiming at unraveling the structure and capacitive behavior of interface water. Our calculation reproduces the bell-shaped differential Helmholtz capacitance and shows that the interf

SUBMITTER: Le JB 

PROVIDER: S-EPMC7541063 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature