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Title: Coadsorption of Formic Acid and Hydrazine on Cu(110) Single-Crystal Surfaces

Abstract

The chemistry of coadsorbed formic acid and hydrazine on Cu(110) surfaces was characterized both experimentally, by temperature programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS), and theoretically, via density functional theory (DFT) calculations. It was found that the two reactants interact with each other via hydrogen bonds, and that this modifies their individual thermal chemistry on the surface in two main ways: by stabilizing a HCOOH:N 2H 4 adduct, which desorbs molecularly at around 240 K, and by slightly delaying the decomposition of the hydrazine to higher temperatures and shifting the selectivity of that step from dehydrogenation and formation of N 2H x(ads) species to scission of the N–N bond and ammonia production. The coadsorbed formic acid was determined to react at higher temperatures than hydrazine, in chemistry not affected by the latter, which is no longer present on the surface at that stage. One interesting aspect of this chemistry revealed by the DFT calculations is that formic acid may preferentially H-bond on top of adsorbed hydrazine rather than directly attach to the copper surface. The implications of these results to atomic layer deposition (ALD) processes are discussed.

Authors:
 [1];  [2];  [3]; ORCiD logo [1]
  1. Univ. of California, Riverside, CA (United States). Dept. of Chemistry
  2. Nacional Autonoma de Mexico (UNAM), Baja California (Mexico). Centro de Nanociencias y Nanotecnología
  3. Univ. of California, Riverside, CA (United States); Nacional Autonoma de Mexico (UNAM), Baja California (Mexico). Centro de Nanociencias y Nanotecnología
Publication Date:
Research Org.:
Univ. of California, Riverside, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1593408
Grant/Contract Number:  
SC0001839
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 123; Journal Issue: 13; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Yao, Yunxi, Guerrero-Sánchez, Jonathan, Takeuchi, Noboru, and Zaera, Francisco. Coadsorption of Formic Acid and Hydrazine on Cu(110) Single-Crystal Surfaces. United States: N. p., 2018. Web. doi:10.1021/acs.jpcc.8b01804.
Yao, Yunxi, Guerrero-Sánchez, Jonathan, Takeuchi, Noboru, & Zaera, Francisco. Coadsorption of Formic Acid and Hydrazine on Cu(110) Single-Crystal Surfaces. United States. doi:10.1021/acs.jpcc.8b01804.
Yao, Yunxi, Guerrero-Sánchez, Jonathan, Takeuchi, Noboru, and Zaera, Francisco. Mon . "Coadsorption of Formic Acid and Hydrazine on Cu(110) Single-Crystal Surfaces". United States. doi:10.1021/acs.jpcc.8b01804. https://www.osti.gov/servlets/purl/1593408.
@article{osti_1593408,
title = {Coadsorption of Formic Acid and Hydrazine on Cu(110) Single-Crystal Surfaces},
author = {Yao, Yunxi and Guerrero-Sánchez, Jonathan and Takeuchi, Noboru and Zaera, Francisco},
abstractNote = {The chemistry of coadsorbed formic acid and hydrazine on Cu(110) surfaces was characterized both experimentally, by temperature programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS), and theoretically, via density functional theory (DFT) calculations. It was found that the two reactants interact with each other via hydrogen bonds, and that this modifies their individual thermal chemistry on the surface in two main ways: by stabilizing a HCOOH:N2H4 adduct, which desorbs molecularly at around 240 K, and by slightly delaying the decomposition of the hydrazine to higher temperatures and shifting the selectivity of that step from dehydrogenation and formation of N2Hx(ads) species to scission of the N–N bond and ammonia production. The coadsorbed formic acid was determined to react at higher temperatures than hydrazine, in chemistry not affected by the latter, which is no longer present on the surface at that stage. One interesting aspect of this chemistry revealed by the DFT calculations is that formic acid may preferentially H-bond on top of adsorbed hydrazine rather than directly attach to the copper surface. The implications of these results to atomic layer deposition (ALD) processes are discussed.},
doi = {10.1021/acs.jpcc.8b01804},
journal = {Journal of Physical Chemistry. C},
number = 13,
volume = 123,
place = {United States},
year = {2018},
month = {5}
}

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