• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Lu, Xiuyuan (Lu, Xiuyuan.) [1] | Zhang, Jing (Zhang, Jing.) [2] | Chen, Wen-Kai (Chen, Wen-Kai.) [3] | Roldan, Alberto (Roldan, Alberto.) [4]

Indexed by:

EI

Abstract:

We investigated the catalytic NH3decomposition on Ru and Ir metal surfaces using density functional theory. The reaction mechanisms were unraveled on both metals, considering that, on the nano-scale, Ru particles may also present an fcc structure, hence, leading to three energy profiles. We implemented thermodynamic and kinetic parameters obtained from DFT into microkinetic simulations. Batch reactor simulations suggest that hydrogen generation starts at 400 K, 425 K and 600 K on Ru(111), Ru(0001) and Ir(111) surfaces, respectively, in excellent agreement with experiments. During the reaction, the main surface species on Ru are NH, N and H, whereas on Ir(111), it is mainly NH. The rate-determining step for all surfaces is the formation of molecular nitrogen. We also performed temperature-programmed reaction simulations and inspected the desorption spectra of N2and H2as a function of temperature, which highlighted the importance of N coverage on the desorption rate. © The Royal Society of Chemistry 2021.

Keyword:

Batch reactors Density functional theory Hydrogen production Nanotechnology Surface reactions Temperature programmed desorption

Community:

  • [ 1 ] [Lu, Xiuyuan]Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff; CF10 3AT, United Kingdom
  • [ 2 ] [Zhang, Jing]Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff; CF10 3AT, United Kingdom
  • [ 3 ] [Zhang, Jing]College of Chemistry, Fuzhou University, Fuzhou; Fujian; 350116, China
  • [ 4 ] [Chen, Wen-Kai]College of Chemistry, Fuzhou University, Fuzhou; Fujian; 350116, China
  • [ 5 ] [Roldan, Alberto]Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff; CF10 3AT, United Kingdom

Reprint 's Address:

Email:

Show more details

Related Keywords:

Source :

Nanoscale Advances

Year: 2021

Issue: 6

Volume: 3

Page: 1624-1632

5 . 5 9 8

JCR@2021

4 . 6 0 0

JCR@2023

ESI HC Threshold:142

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 22

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

Affiliated Colleges:

Online/Total:106/10048332
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1