Ryan Lacdao Arevalo, Susan Meñez Aspera, Roland Emerito Otadoy, Hiroshi Nakanishi, Hideaki Kasai
Abstract: PdO is known to efficiently catalyze the oxidation of methane but suffers tremendously from sulfur poisoning that lowers its catalytic activity. In this paper, dispersion-corrected density functional theory based first principles calculations were performed to systematically screen the metal impurities M (where M is a transition metal) on a Pd1−xMxO catalyst that promote the desired adsorption energies for CH4 and SO2 to gain insights into the design of sulfation-resistant PdO-based methane oxidation catalysts. Specific Pd1−xMxO(101) catalyst was identified to thermodynamically avoid surface sulfation while maintaining the active sites for methane activation at typical experimental conditions. Results indicate a potential route of tuning the catalytic property of PdO by the introduction of a surface metal impurity. Graphic Abstract: [Figure not available: see fulltext.]. © 2020, Springer Science+Business Media, LLC, part of Springer Nature.
National Institute of Technology, Akashi College, 679-3 Nishioka, Uozumi, Akashi, 674-8501, Hyogo, Japan; Department of Physics, University of San Carlos, Talamban Campus, Nasipit, Talamban, Cebu City, 6000, Philippines; Department of Applied Physics, Osaka University, 2-1 Yamadaoka, Suita, Osaka, 565-0871, Japan; Institute of Industrial Science, The University of Tokyo, Meguro, Tokyo, 153-8505, Japan; Osaka University, 2-1 Yamadaoka, Suita, Osaka, 565-0871, Japan
