@article{5fdc8ae9a10e48f6aa87fda125558664,
title = "Theoretical study of carbon adsorption on Re surfaces: Morphological instability",
abstract = "We report results from new experiments on C/Re(1121) to identify threshold conditions for morphological instability of Re(1121). We have found that adsorption of carbon from 0.35 to 0.85 ML (0.3-6.0 L exposure of C2H2) at T ≥ 800 K leads to faceting of Re(1121) with formation of three-sided pyramids. Using density functional theory we have investigated binding sites and binding energies of C on planar and faceted Re surfaces as well as generated a surface phase diagram of C/Re to obtain an atomistic understanding of C-induced pyramidal faceting of Re(1121). The calculations reveal that at low to intermediate coverage, C atoms prefer binding at four-fold sites on the Re surfaces and formation of three-sided pyramids is thermodynamically favored.",
keywords = "Carbon, Faceting, Rhenium, Surface morphology, Surface phase diagram",
author = "Payam Kaghazchi and Timo Jacob and Xiaofang Yang and Grant Junno and Hao Wang and Wenhua Chen and Koel, {Bruce E.} and Bartynski, {Robert A.}",
note = "Funding Information: Acknowledgments P. K. and T. J. gratefully acknowledge support from the {\textquoteleft}{\textquoteleft}Bundesministerium f{\"u}r Bildung und Forschung{\textquoteright}{\textquoteright} (BMBF) and the bw-grid for computing resources. Further, support by the Deutsche Forschungsgemeinschaft (DFG) (Grant Nos. JA1072/9-2 and KO 576/28-1) as well as by the European Research Council (ERC-StG THEOFUN, Grant Agreement No. 259608) is gratefully acknowledged. B.E.K. acknowledges support of this work by the National Science Foundation (Grant No. CHE-1129417). W.C. and R.A.B. acknowledge support of this work by the U.S. Department of Energy, Office of Basic Energy Sciences (Grant No. DE-FG02-93ER14331). Publisher Copyright: {\textcopyright} Springer Science+Business Media 2014.",
year = "2014",
month = oct,
doi = "10.1007/s10562-014-1324-3",
language = "English (US)",
volume = "144",
pages = "1667--1673",
journal = "Catalysis Letters",
issn = "1011-372X",
publisher = "Springer Netherlands",
number = "10",
}