Article
Chemistry, Physical
Minkyu Kim, Sung Bong Kang
Summary: This study explores the reactivity of IrO2(1 0 0) and IrO2(1 1 0) surfaces towards CH4 oxidation and finds that the (1 0 0) surface is less reactive than the (1 1 0) surface. The comparison provides valuable insights into the active phase of rutile structure-based IrO2 catalyst.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Jovenal Jamir, Minkyu Kim, Connor Pope, Aravind Asthagiri, Jason F. Weaver
Summary: In this study, the mechanism of CH4 catalytic oxidation on the IrO2(110) surface and the role of CHO2 surface species were investigated experimentally and using a first-principles microkinetic model. It was found that the formation of CHO2 surface species is necessary for reproducing the observed kinetics and species coverages during the catalytic reaction.
Article
Chemistry, Physical
Chen-Hao Yeh, Bing-Cheng Ji, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang
Summary: Through density functional theory calculations, ab initio molecular dynamics, and microkinetic simulations, it is found that the CO oxidation on the oxygen-rich iridium oxide (O-IrO2 (110)) surface mainly proceeds via Langmuir-Hinshelwood and Eley-Rideal mechanisms. However, the Mars-Van Krevelen mechanism for CO oxidation on this surface is more difficult to proceed.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Danilo Gonzalez, Mariona Sodupe, Luis Rodriguez-Santiago, Xavier Solans-Monfort
Summary: The study shows that metal coordination and hydrogen bonding are the key factors determining H2O adsorption energy and preferred adsorption structure, with tip and corner sites of the nanoparticle exhibiting lower adsorption energies and a smaller degree of water dissociation.
Article
Chemistry, Physical
Rachel Martin, Jovenal Jamir, Minkyu Kim, Christopher J. Lee, Vikram Mehar, Aravind Asthagiri, Jason F. Weaver
Summary: In this study, the catalytic activity of Ir(100) and IrO2 (110) for methane oxidation was investigated using AP-XPS measurements and DFT calculations. It was found that IrO2 (110) is highly active for methane oxidation, while Ir(100) is inactive under the same conditions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Tobias Binninger, Marie-Liesse Doublet
Summary: A computational study revealed that the classical oxygen evolution reaction (OER) mechanism on iridium dioxide (IrO2) surface should be reconsidered, as it follows a bi-nuclear mechanism rather than the commonly considered mono-nuclear mechanism. This new pathway allows the Ir-O bonds to remain stable, explaining the outstanding stability of IrO2 under OER conditions.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)
Article
Chemistry, Physical
Dasol Bae, Minkyu Kim
Summary: This study investigated the oxidation of C2H6 on an IrO2(1 1 0) surface using density functional theory calculation and microkinetic simulation. The simulation results showed that C2H6 can be converted to C2H4 at a low temperature of around 400 K. Two main complete oxidation mechanisms were predicted, including dehydrogenation-based oxidation and C(2)HxO formation-based oxidation. The production of C2H4 was found to involve the recombination of C-H bond from C2H3 and subsequent desorption. The inclusion of surface diffusion-limited reaction in the simulation resolved the issue of overestimated reaction rates by the mean field approach.
APPLIED SURFACE SCIENCE
(2023)
Article
Physics, Condensed Matter
Christopher J. Lee, Saumye Vashishtha, Mohammed Shariff, Fangrong Zou, Junjie Shi, Randall J. Meyer, Jason F. Weaver
Summary: The coverage of O-br groups on the IrO2(110) surface during CH4 oxidation affects the reaction kinetics. Under excess O-br conditions, complete CH4 oxidation dominates and produces CO2, while under O-br-limited conditions, a fraction of the initially adsorbed CH4 oxidizes to CO2 and CO before most of the O-br atoms are deactivated. The regeneration rate of O-br atoms from HObr controls the rate of CH4 and H2O product formation.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Hai-long Li, Fa-qin Dong, Liang Bian, Ting -ting Huo, Xiao-chun He, Fei Zheng, Zhen-zhen Lv, Lu-man Jiang, Bowen Li
Summary: This study investigated the heterogeneous oxidation mechanism of SO2 on Al2O3 surface by H2O2. Oxygen defects on the surface enhanced the adsorption of H2O2 and SO2, promoting H2O2 decomposition and SO2 oxidation. These findings provide insights into the formation mechanism of sulfate aerosols in the atmosphere.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Materials Science, Multidisciplinary
Xiaoran Yin, Haitao Wang, En-Hou Han
Summary: This study systematically investigated the adsorption properties of O and Cl on alloying-atom-doped Fe(110) surfaces through first-principles calculations. Beneficial elements such as Mn, Ti, Cr, W, Mo, and Nb were found to enhance the bonding of oxygen and metallic surfaces, while also predicted to retard Cl adsorption, demonstrating potential in improving corrosion resistance in adverse environments.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Ruicong Zhai, Cunbao Deng, Shuangli Du, Le Li
Summary: This study investigates the effects of oxygen vacancies (OVs) on methane adsorption on the surface of OMS-2 molecular sieves using density function theory (DFT). The results show that the location of OVs on the surface affects the adsorption capacity and C-H activation of methane. Introducing O-sp3 vacancies enhances the adsorption capacity, while introducing sp2 oxygen defects hinders the adsorption.
Article
Chemistry, Physical
Rachel Martin, Christopher J. Lee, Vikram Mehar, Minkyu Kim, Aravind Asthagiri, Jason F. Weaver
Summary: The catalytic oxidation of CH4 over IrO2 (110) films on Ir(100) was studied using AP-XPS. The results showed that IrO2 (110) can efficiently catalyze the oxidation of CH4 over a wide range of temperatures and mixture compositions. OH groups and oxidized C-containing species formed on the IrO2 (110) surfaces during CH4 oxidation, indicating that the dissociative adsorption of O-2 is more favorable than CH4 activation. Extensively oxidized surface species with a CHyO2 stoichiometry preferentially formed under all reaction conditions studied. This study provides quantitative information for validating first-principles models and optimizing the performance of IrO2 catalysts for CH4 oxidation.
Article
Chemistry, Physical
Minhui Lee, Emiko Kazuma, Chi Zhang, Michael Trenary, Jun Takeya, Jaehoon Jung, Yousoo Kim
Summary: The dissociation of O-2 molecules chemisorbed on silver surfaces has been studied at the single-molecule level on Ag(110) using a scanning tunneling microscope (STM). The dissociation reaction was predominantly triggered by inelastically tunneled holes from the STM tip, influenced by the significantly distributed density of states below the Fermi level of the substrate. Action spectroscopy with the STM and density functional theory calculations revealed that direct ladder-climbing excitation of high-order overtones of the O-O stretching mode, enhanced by molecule-surface interactions, is the cause of the O-2 dissociation reaction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Gaoyang Liu, Faguo Hou, Xingdong Wang, Baizeng Fang
Summary: Researchers have developed an effective strategy to construct a unique heterogeneous interface between Ir nanoclusters and IrO2, resulting in an Ir-IrO2 catalyst with improved catalytic activity and durability for the oxygen evolution reaction (OER). The Ir-IrO2 catalyst exhibited increased catalytic active sites and enhanced catalytic activity compared to pure IrO2 and commercial IrO2.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Qian Zheng, Yuehan Cao, Nanjian Huang, Ruiyang Zhang, Ying Zhou
Summary: Photocatalytic oxidation technology shows promise in managing environmental pollutants and energy crisis. By regulating the main exposed crystal facets of bismuth oxyiodide (BiOI) with boron nitride (BN) nanosheets, the photocatalytic performance can be improved to achieve efficient oxidation of NO under visible light irradiation.
ACTA PHYSICO-CHIMICA SINICA
(2021)
Article
Chemistry, Multidisciplinary
Yingxue Bian, Minkyu Kim, Tao Li, Aravind Asthagiri, Jason F. Weaver
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Article
Chemistry, Applied
Qiang Zhang, Aravind Asthagiri
Article
Chemistry, Physical
Vikram Mehar, Minkyu Kim, Mikhail Shipilin, Maxime Van den Bossche, Johan Gustafson, Lindsay R. Merte, Uta Hejral, Henrik Gronbeck, Edvin Lundgren, Aravind Asthagiri, Jason F. Weaver
Article
Chemistry, Physical
Minkyu Kim, Li Pan, Jason F. Weaver, Aravind Asthagiri
JOURNAL OF PHYSICAL CHEMISTRY C
(2018)
Article
Chemistry, Physical
Steven J. Tjung, Qiang Zhang, Jacob J. Repicky, Simuck F. Yuk, Xiaowa Nie, Nancy M. Santagata, Aravind Asthagiri, Jay A. Gupta
Article
Chemistry, Physical
Tingting Liu, Wenjia Luo, David R. Cole, Aravind Asthagiri
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Elizabeth A. Fugate, Somnath Biswas, Mathew C. Clement, Minkyu Kim, Dongjoon Kim, Aravind Asthagiri, L. Robert Baker
Article
Chemistry, Physical
Deeksha Jain, Qiang Zhang, Jonathan Hightower, Vance Gustin, Aravind Asthagiri, Umit S. Ozkan
Article
Chemistry, Physical
Minkyu Kim, Austin D. Franklin, Rachel Martin, Yingxue Bian, Jason F. Weaver, Aravind Asthagiri
JOURNAL OF CATALYSIS
(2020)
Article
Chemistry, Physical
R. Martin, M. Kim, C. J. Lee, M. S. Shariff, F. Feng, R. J. Meyer, A. Asthagiri, J. F. Weaver
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Deeksha Jain, Qiang Zhang, Vance Gustin, Jonathan Hightower, Seval Gunduz, Anne C. Co, Jeffrey T. Miller, Aravind Asthagiri, Umit S. Ozkan
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
R. Martin, M. Kim, C. J. Lee, V Mehar, S. Albertin, U. Hejral, L. R. Merte, E. Lundgren, A. Asthagiri, J. F. Weaver
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Physical
Tao Li, Minkyu Kim, Zhu Liang, Aravind Asthagiri, Jason F. Weaver
CATALYSIS STRUCTURE & REACTIVITY
(2018)
Article
Chemistry, Physical
Rachel Martin, Minkyu Kim, Austin Franklin, Yingxue Bian, Aravind Asthagiri, Jason F. Weaver
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)