Journal Article

Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution

Haotian Wang Charlie Tsai Desheng Kong Karen Chan Frank Abild-Pedersen Jens K. Norskov Yi Cui

2015

Overview

Highly active and low-cost catalysts for electrochemical reactions such as the hydrogen evolution reaction （HER） are crucial for the development of efficient energy conversion and storage technologies. Theoretical simulations have been instrumental in revealing the correlations between the electronic structure of materials and their catalytic activity, and guide the prediction and development of improved catalysts. However, difficulties in accurately engineering the desired atomic sites lead to challenges in making direct comparisons between experi- mental and theoretical results. In MoS2, the Mo-edge has been demonstrated to be active for HER whereas the S-edge is inert. Using a computational descriptor- based approach, we predict that by incorporating transition metal atoms （Fe, Co, Ni, or Cu） the S-edge site should also become HER active. Vertically standing, edge-terminated MoS2 nanofilms provide a well-defined model system for verifying these predictions. The transition metal doped MoS2 nanofilms show an increase in exchange current densities by at least two-fold, in agreement with the theoretical calculations. This work opens up further opportunities for improving electrochemical catalysts by incorporating promoters into particular atomic sites, and for using well-defined systems in order to understand the origin of the promotion effects.

• Publisher: Tsinghua University Press
• Subject: Atomic/Molecular Structure and Spectra / Biomedicine / Biotechnology / Chemistry and Materials Science / Condensed Matter Physics / Materials Science / Nanotechnology / Research Article / 二硫化钼 / 交换电流密度 / 垂直排列 / 析氢反应 / 过渡金属原子 / 部位 / 金属掺杂 / 钼催化剂