title: Catalytic behavior of metal catalysts in high-temperature RWGS reaction: In-situ FT-IR experiments and first-principles calculations.
abstract: High-temperature chemical reactions are ubiquitous in (electro) chemical applications designed to meet the growing demands of environmental and energy protection. However, the fundamental understanding and optimization of such reactions are great challenges because they are hampered by the spontaneous, dynamic, and high-temperature conditions. Here, we investigated the roles of metal catalysts (Pd, Ni, Cu, and Ag) in the high-temperature reverse water-gas shift (RWGS) reaction using in-situ surface analyses and density functional theory (DFT) calculations. Catalysts were prepared by the deposition-precipitation method with urea hydrolysis and freeze-drying. Most metals show a maximum catalytic activity during the RWGS reaction (reaching the thermodynamic conversion limit) with formate groups as an intermediate adsorbed species, while Ag metal has limited activity with the carbonate species on its surface. According to DFT calculations, such carbonate groups result from the suppressed dissociation and adsorption of hydrogen on the Ag surface, which is in good agreement with the experimental RWGS results.
authors.affiliation: High-Temperature Energy Materials Research Center, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.|Department of Chemical Engineering, Hanyang University, 222 Wangsimni-ro, Seongdong-gu, Seoul 04763, Republic of Korea.
authors.forename: Sungjun
authors.initials: S
authors.lastname: Choi
authors.affiliation: Department of Chemical Engineering, Hanyang University, 222 Wangsimni-ro, Seongdong-gu, Seoul 04763, Republic of Korea.
authors.forename: Byoung-In
authors.initials: BI
authors.lastname: Sang
authors.affiliation: High-Temperature Energy Materials Research Center, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.
authors.forename: Jongsup
authors.initials: J
authors.lastname: Hong
authors.affiliation: High-Temperature Energy Materials Research Center, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.|Nanomaterial Science and Engineering, Korea University of Science and Technology, KIST Campus, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.
authors.forename: Kyung Joong
authors.initials: KJ
authors.lastname: Yoon
authors.affiliation: High-Temperature Energy Materials Research Center, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.|Nanomaterial Science and Engineering, Korea University of Science and Technology, KIST Campus, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.
authors.forename: Ji-Won
authors.initials: JW
authors.lastname: Son
authors.affiliation: High-Temperature Energy Materials Research Center, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.|Nanomaterial Science and Engineering, Korea University of Science and Technology, KIST Campus, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.
authors.forename: Jong-Ho
authors.initials: JH
authors.lastname: Lee
authors.affiliation: High-Temperature Energy Materials Research Center, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.
authors.forename: Byung-Kook
authors.initials: BK
authors.lastname: Kim
authors.affiliation: High-Temperature Energy Materials Research Center, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.|Nanomaterial Science and Engineering, Korea University of Science and Technology, KIST Campus, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.
authors.forename: Hyoungchul
authors.initials: H
authors.lastname: Kim