Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics

Author:

Chen Ao1,Le Jia-Bo2ORCID,Kuang Yongbo2,Cheng Jun13ORCID

Affiliation:

1. State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China

2. Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China

3. Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen, China

Abstract

It is worth understanding the potentials of zero charge (PZCs) and structures of stepped metal/water interfaces, because for many electrocatalytic reactions, stepped surfaces are more active than atomically flat surfaces. Herein, a series of stepped Pt/water interfaces are modeled at different step densities with ab initio molecular dynamics. It is found that the structures of Pt/water interfaces are significantly influenced by the step density, particularly in regard to the distribution of chemisorbed water. The step sites of metal surfaces are more preferred for water chemisorption than terrace sites, and until the step density is very low, water will chemisorb on the terrace. In addition, it is revealed that the PZCs of stepped Pt/water interfaces are generally smaller than that of Pt(111), and the difference is mainly attributed to the difference in their work function, providing a simple way to estimate the PZCs of stepped metal surfaces. Finally, it is interesting to see that the Volta potential difference is almost the same for Pt/water interfaces with different step densities, although their interface structures and magnitude of charge transfer clearly differ.

Funder

National Natural Science Foundation of China

Xiamen Science and Technology Plan Project

Yongjiang Talent Introduction Program

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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