期刊
ACS APPLIED ENERGY MATERIALS
卷 2, 期 9, 页码 6851-6859出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsaem.9b01329
关键词
single-atom catalyst; Cr2CO2 MXene; bifunctional eletrocatalyst; water splitting; density functional theory
资金
- Natural Science Foundation of Shandong, China [ZR2014EMM013, ZR2014EMQ009]
- Fundamental Research Funds for the Central Universities [HIT.KITP.2014030]
Nanostructure-supported single-atom bifunctional catalysts can reduce the usage of catalyst and improve the catalytic activity compared with unifunctional catalysts. Developing effective bifunctional electrocatalysts for water splitting is one of the central issues to the area of renewable energy. Herein, we report a single transition-metal atom anchoring on the Cr2CO2 MXene surface as bifunctional eletrocatalyst for water splitting through density functional theory calculations. Results show that Ni anchored on Cr2CO2 (Ni/Cr2CO2) MXene exhibits satisfactory catalytic activity producing low over-potentials of 0.16 and 0.46 V for HER and OER, respectively. Large amounts of electrons were transferred from Ni to the surface O* of Cr2CO2, promoting the binding strength between Ni and Cr2CO2 (binding energy is -5.16 eV). The ultrahigh Ni oxide formation pressure (O-2 pressure is higher, at 3 x 10(19)Pa) ensures the stability of Ni/Cr2CO2 during electrocatalytic water splitting. Moreover, ab initio molecular dynamics simulations and climbing nudged elastic band calculations suggest that Ni atom can be stably immobilized on Cr2CO2 substrate to prevent its aggregation to form Ni-3 and Ni-4 clusters. In addition, the possible synthesis route is predicted for a Cr2CO2-supported Ni single-atom catalyst (SAC) system showing that Ni/Cr2CO2 can be experimentally synthesized. This work shows that Cr2CO2-supported Ni SAC can be a potential catalyst for water splitting and therefore provides an opportunity for energy conversion.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据