Published June 2020 | Version v1
Journal article Metadata-only

First-principles study of N2 adsorption on Ir/MoS2 surface of single-atom catalysts

Creators

  • 1. Experimental Management Center, Henan Institute of Science and Technology, Xinxiang (China)
  • 2. College of Materials Science and Engineering, Henan Institute of Technology, Xinxiang (China)

Description

Using density functional theory and slab model, the adsorption behavior of N2 on single atom catalyst Ir1/MoS2 was studied. The results show that the dominant adsorption site of N2 is the top position of Ir atom, the configuration is vertical downward, and the adsorption energy reaches 1.57 eV, which is chemical adsorption. The electronic structure shows that the 2Pz orbital adsorbed N atom mixes with Ir 5dz2, 5dxz, 5dyz and 6Pz in Z direction to make N2 adsorbed stably on Ir atom. (authors)

Additional details

Identifiers

DOI
10.3969/j.issn.1000-0364.2020.03.002;

Publishing Information

Journal Title
Journal of Atomic and Molecular Physics
Journal Volume
37
Journal Issue
3
Journal Page Range
p. 317-322
ISSN
1000-0364

INIS

Country of Publication
China
Country of Input or Organization
China
INIS RN
55065981
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ADSORPTION; ATOMS; CATALYSTS; CONFIGURATION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; MOLYBDENUM SULFIDES; SLABS; SURFACES
Descriptors DEC
CALCULATION METHODS; CHALCOGENIDES; MOLYBDENUM COMPOUNDS; REFRACTORY METAL COMPOUNDS; SORPTION; SULFIDES; SULFUR COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS

Optional Information

Notes
5 figs., 1 tab., 35 refs.; http://dx.doi.org/10.3969/j.issn.1000-0364.2020.03.002