Computational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface-Reference-Cited by-同舟云学术

Computational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface

Published:2015 Issue:45 Volume:17 Page:30598-30605
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hsiao Ming-Kai¹²³⁴,Su Chia-Hao⁵⁶⁷⁴,Liu Ching-Yang¹²³⁴,Chen Hui-Lung¹²³⁴

Affiliation:

1. Department of Chemistry and Institute of Applied Chemistry

2. Chinese Culture University

3. Taipei

4. Taiwan

5. Institute for Translational Research in Biomedicine

6. Kaohsiung Chang Gung Memorial Hospital

7. Kaohsiung 833

Abstract

We employed monolayer tungsten metal to modify the Fe(111) surface, denoted as W@Fe(111), and calculated the adsorption and dehydrogenation behaviors of NH₃ on W@Fe(111) surface via first-principles calculations based on density functional theory (DFT).

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP05983F

Reference44 articles.

1. Density functional theory study on direct catalytic decomposition of ammonia on Pd (111) surface

2. Decomposition of NH3 on Ir(100): A Temperature Programmed Desorption Study

3. Production of hydrogen from purge gases of ammonia plants in a catalytic hydrogen-permselective membrane reactor

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