过电位
密度泛函理论
电催化剂
材料科学
催化作用
费米能级
电子转移
态密度
氢
异质结
纳米技术
化学工程
电化学
化学
物理化学
计算化学
电子
光电子学
凝聚态物理
物理
生物化学
有机化学
电极
量子力学
工程类
作者
Bidushi Sarkar,Arko Parui,Debanjan Das,Abhishek K. Singh,Karuna Kar Nanda
出处
期刊:Small
[Wiley]
日期:2022-02-07
卷期号:18 (13)
被引量:10
标识
DOI:10.1002/smll.202106139
摘要
Though several Pt-free hydrogen evolution reaction (HER) catalysts have been reported, their employment for industry is challenging. Here, a facile pyrolysis method to obtain phase-pure CrP nanoparticles supported on N, P dual-doped carbon (CrP/NPC) is reported to be tuned toward industrial HER. Interestingly, CrP/NPC exhibits excellent HER activity that requires an overpotential of 34 mV to attain a current density of 10 mA cm-2 , which is only 1 mV positive to commercial Pt/C and a potential of 55 mV to achieve a current density of 200 mA cm-2 which is better than Pt/C. In addition, the long-term durability of CrP/NPC is far superior to Pt/C due to the strong interaction between CrP and C support, restricting any agglomeration or leaching. Density functional theory (DFT) calculations suggest that electronic modulation at the interface (CrP/NPC) optimizes the hydrogen adsorption energy. The Cr-Cr bridge site with required density of states near the Fermi level is found to be the active site. Overall, this report provides a practical scheme to synthesize rarely investigated CrP based materials along with a computational mechanistic guideline for electrocatalysis that can be utilized to explore other phosphides for various applications.
科研通智能强力驱动
Strongly Powered by AbleSci AI