CO2 Sorption on MgO and CaO Surfaces: A Comparative Quantum Chemical Cluster Study

Jensen, Morten B., Pettersson, Lars G. M., Swang, Ole, Olsbye, Unni·2005·The Journal of Physical Chemistry B

Cited by (168)

Items 101–168 of 168

  1. The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory
    Paul Blowers, Bo Gyeong Kim · 2010 · Journal of Molecular Modeling
  2. Vanadium and alumina modified with groups I and II elements for CO2 and coke reaction under fluid catalytic cracking process
    Thiago Crispim da Silva, Joana Filipa Pinto, Fabiana Maia Santos, Luciana Tavares dos Santos, Donato Alexandre Gomes Aranda, Maria Filipa Ribeiro, Nuno Batalha, Marcelo Maciel Pereira · 2014 · Applied Catalysis B: Environmental
  3. Acquiring an Efficient Warm‐CO2 Sorbent from Advanced Pyrolysis of Magnesium Oxalate
    Yan Yan Li, Xiao Dan Sun, Xin Yu Ming Dong, Ying Wang, Jian Hua Zhu · 2017 · ChemNanoMat
  4. Adsorption Kinetics and Breakthrough of Carbon Dioxide for the Chemical Modified Activated Carbon Filter Used in the Building
    Angus Shiue, Shih-Cheng Hu, Shu‐Mei Chang, Tzu‐Yu Ko, Arson Hsieh, Andrew Chan · 2017 · Sustainability
  5. Catalysis and absorption behaviors of the shelled-hollow CaO-MgO microspheres on product distributions and desulfurization during waste tire fast pyrolysis
    Boyu Qu, Ye Shui Zhang, Tian Wang, Yutao Zhang, Zegang Fu, Yucen Meng, Aimin Li, Guozhao Ji · 2025 · Fuel
  6. Surface Science Studies of Carbon Dioxide Chemistry
    U. Burghaus · 2013 · Elsevier eBooks
  7. Effect of Lewis basicity on the continuous gas phase condensation of benzaldehyde with acetophenone over MgO
    Chiara Pischetola, Fabian Hesse, Jan‐Willem G. Bos, Fernando Cárdenas‐Lizana · 2021 · Applied Catalysis A General
  8. Oxygen Scrambling of CO2 Adsorbed on CaO(001)
    Brian H. Solis, Joachim Sauer, Yi Cui, Shamil' K. Shaikhutdinov, Hans‐Joachim Freund · 2017 · The Journal of Physical Chemistry C
  9. CO2 sorption capacity and cyclic performance of quicklime (CaO) under gasification conditions
    Sayed Abu Sufyan, Kevin J. Whitty, Michael M. Nigra · 2025 · Chemical Engineering Journal
  10. Grain boundaries at the surface of consolidated MgO nanocrystals and acid–base functionality
    Dima Vingurt, David L. Fuks, Miron V. Landau, Roxana Vidruk, Mordechay Herskowitz · 2013 · Physical Chemistry Chemical Physics
  11. Surface preparation and the evolution of atomically flat step terrace morphology of MgO single crystals
    Azza Hadj Youssef, Gitanjali Kolhatkar, Alexandre Merlen, Reji Thomas, Andreas Peter Ruediger · 2018 · AIP Advances
  12. Properties, Synthesis and Applications of Highly Dispersed Metal Oxide Catalysts
    Juncheng Hu, Lifang Chen, Ryan M. Richards · 2008 · Wiley eBooks
  13. Carbon capture, utilization, and storage for sustainable construction: Insights into CO2 mixing, curing, and mineralization
    Kamran Aghaee · 2025 · Carbon Capture Science & Technology
  14. MgO-Based Granular Sorbent Pelletized by Using Ordered Mesoporous Silica as Binder for Low-Temperature CO2 Capture
    Guoshu Deng, Z. C. Zhou, Guangze Nie, Chao Huang, Zhen Xu, Zhenkun Sun, Lunbo Duan · 2024 · Energy & Fuels
  15. Impact of surfactants and acids on the sol–gel synthesis of MgO aerogels
    Andrea Feinle, Anna Heugenhauser, Nicola Hüsing · 2015 · The Journal of Supercritical Fluids
  16. Metal Oxides for Carbon Dioxide Capture
    Lakshminarayana Kudinalli Gopalakrishna Bhatta, Umananda Manjunatha Bhatta, Krishna Venkatesh · 2019 · Sustainable agriculture reviews
  17. Predictive Guide for Collective CO2 Adsorption Properties of Mg−Al Mixed Oxides
    Hyuk Jae Kwon, Soonchul Kwon, Jeong Gil Seo, In‐Sun Jung, You‐Hwan Son, Chan Hyun Lee, Ki Bong Lee, Hyun Chul Lee · 2017 · ChemSusChem
  18. Accurate descriptions of molecule-surface interactions for understanding CO2 capture by MgO-based sorbents in wet conditions
    Zhangyun Liu, Zheng Chen, Xin Xu · 2023 · Carbon Capture Science & Technology
  19. pH-dependent reactivity of water at MgO(100) and MgO(111) surfaces
    Narendra M. Adhikari, Piotr Zarzycki, Zhe-Ming Wang, Kevin M. Rosso · 2025 · Physical Chemistry Chemical Physics
  20. Developing Advanced Mg‐Based Solid‐State Materials for Gas Separation and Purification: A Review
    Ning Zhang, Xi Lin, Zhigang Hu, Wenjiang Ding, Jianxin Zou · 2025 · Interdisciplinary materials
  21. Annealing process for recovery of carbonated (Mg,Ca)O protective layer for plasma discharge device
    Eiji Takeda, Takehiro Zukawa, Takuji Tsujita, Kyohei Yoshino, Yukihiro Morita · 2018 · Japanese Journal of Applied Physics
  22. Unveiling the dynamic thermal separation process of CO2 on the surface of calcium oxide: An ab-initio molecular dynamics study with experimental verification
    Jing Yang, Qixin Yuan, Zifeng Zhang, Zifeng Sui, Jun Liu, Yi Xiao, Tao Wang, Yi Lei, Jun-Yi Huang, Fen Qiao et al. · 2023 · Separation and Purification Technology
  23. On the structure of superbasic (MgO) n sites solvated in a faujasite zeolite
    Jenny G. Vitillo, Torstein Fjermestad, Maddalena D’Amore, Marco Milanesio, Luca Palin, Gabriele Ricchiardi, Silvia Bordiga · 2018 · Physical Chemistry Chemical Physics
  24. Mechanistic Insights into the Meerwein–Ponndorf–Verley Reaction and Relative Side Reactions over MgO in the Process of Ethanol to 1,3-Butadiene: A DFT Study
    Minhua Zhang, Ruishen Li, Yufei Wu, Yingzhe Yu · 2021 · Industrial & Engineering Chemistry Research
  25. Oxidation of LiF–Coated Metal Surfaces
    Ayse Z. Turak, Chih-Ying Huang, Daniel Grozea, Zheng Lu · 2007 · Journal of The Electrochemical Society
  26. First-Principles Investigation on Electronic Properties and Surface Reactions of NaTaO3 Adsorbed with Single-Metal Atoms
    Jie Cai, Yu Zhang, Hao Dong, Xin Zhou · 2023 · The Journal of Physical Chemistry C
  27. An accurate and efficient framework for modelling the surface chemistry of ionic materials
    Benjamin X. Shi, Andrew Rosen, Tobias Schäfer, Andreas Grüneis, Venkat Kapil, Andrea Zen, Angelos Michaelides · 2025 · Nature Chemistry
  28. A Study on Grafting Efficiency of Amine and CO2 Sorption Behavior Inside Amorphous Silica
    Dong Hyun Kim, Jhulimar M. Celedonio, Young Soo Ko · 2017 · Topics in Catalysis
  29. The Role of Water during CO2 Adsorption by Ca-Based Sorbents at High Temperature
    Anna M. Lind, Knut Thorshaug, Kari Anne Andreassen, Richard Blom, Bjørnar Arstad · 2018 · Industrial & Engineering Chemistry Research
  30. Basic Properties of ZnO, Ga2O3, and MgO—Quantitative IR Studies
    Jerzy Podobiński, Jerzy Dátka · 2024 · Catalysts
  31. Analysis of CO2 absorption reaction of Li4SiO4 on the basis of madelung potential of Li site in crystal structure
    Katsuyoshi Oh‐ishi, Ryota Kobayashi, Kengo Oka · 2017 · Journal of the Ceramic Society of Japan
  32. Quantifying the delocalization of surface and bulk F-centers
    Benjamin G. Janesko, Stephanie I. Jones · 2017 · Surface Science
  33. Enhanced long-term carbon capture cycles of calcium oxide-based sorbents by regulating alumina sources
    Xingyue Ma, Tangfei Zhu, Wanlin Wang, Xiaobo Zhu, Ruochen Ning, Yongqi Sun · 2025 · Journal of environmental chemical engineering
  34. Iron Impurity Impairs the CO2 Capture Performance of MgO: Insights from Microscopy and Machine Learning Molecular Dynamics
    Ke Yuan, Nikhil Rampal, Sai K R Adapa, Barbara R. Evans, Jacquelyn Nicole Bracco, Matthew G. Boebinger, Andrew G. Stack, Juliane Weber · 2024 · ACS Applied Materials & Interfaces
  35. Mechanistic insight into bifunctional thermocatalytic CO2 hydrogenation by Oxide-Supported Palladium
    Hyuk Soon Choi, Yejung Choi, Jong-Seok Kim, Ju Hyeok Lee, Eunji Kang, Jieun Yun, Hongjin Park, Minkyung Kim, Habib Ullah, Kihyun Shin et al. · 2024 · Chemical Engineering Journal
  36. Experiments and DFT study on modified CaO-based adsorbents for enhanced CO 2 capture
    Zhixin Li, Qinhui Wang, Yi Wei Feng, Mengxiang Fang · 2021 · Comptes Rendus Chimie
  37. A study on the mechanical strength of Fe2O3/Cr2O3/CuO catalyst for high temperature water gas shift reaction
    Mohsen Bahmani, Mohadese Nazari, Melisa Mehreshtiagh · 2021 · Journal of Porous Materials
  38. Adsorption and dissociation kinetics of alkanes on CaO(100)
    Ashish Chakradhar, Yang Liu, J. Schmidt, Evgueni B. Kadossov, U. Burghaus · 2011 · Surface Science
  39. Glucose-assisted carbon-MgO nanocomposites overcome carbonate blocking for flue-gas CO2 capture
    Hashan N. Thenuwara, Shunnian Wu, Bella, Siew Yee Wong, Xu Li, Ping Wu · 2026 · Chemical Engineering Journal
  40. Microwave treatment effect on the enhanced basicity of porous clay heterostructured composites derived from Laponite
    Małgorzata Zimowska, Michał Śliwa, Helena Pálková, Jacek Gurgul, Robert Piotr Socha · 2023 · Applied Surface Science
  41. Preparation of molten salt promoted MgO for efficient CO2 capture by microwave method: Performance evaluation and mechanism exploration
    Junshen Zhang, Juan Luo, Jiashan Chen, Ziyan Xu, Yuyu Chen, Han Yan, Rui Ma, Shichang Sun · 2024 · Separation and Purification Technology
  42. From grape bagasse to graphene-like porous carbon nanosheets for CO2 capture
    Caroline Maria Sebem da Silva, Marcos Leandro Silva Oliveira, Christian Manera, Marcelo Godinho, Daniele Perondi, Naushad Ahmad, Asad Nawaz, Luís F.O. Silva, Guilherme Luiz Dotto · 2023 · Environmental Science and Pollution Research
  43. Revealing the Role of MgO in Sorption‐Enhanced Water Gas Shift Reaction for H 2 Production: A DFT Study
    Wenhan Zhao, Yingjie Li, Yi Fang, Zhiwei Chu, Kuihua Han, Rongyue Sun · 2024 · Advanced Sustainable Systems
  44. Efficient hydrogen production by steam reforming of ethanol over ferrite catalysts
    Lidiya Yu. Dolgikh, I.L. Stolyarchuk, L. A. Staraya, I.V. Vasylenko, Yuri I. Pyatnitsky, P. E. Strizhak · 2020 · Catalysis and petrochemistry
  45. Adsorption of SO2 on pristine and defective single-walled MgO nanotubes: a dispersion-corrected density-functional theory (DFT-D) study
    Mengxin Wang, Yingrui Chen, Wenju Wang, Teng Zhang · 2021 · Materials Research Express
  46. Electrostatically tunable interaction of CO 2 with MgO surfaces and chemical switching: first-principles theory
    Arpita Sen, Ayush Kumar Narsaria, Meghna A. Manae, Sharan G. Shetty, Umesh Vasudeo Waghmare · 2024 · Physical Chemistry Chemical Physics
  47. Production of Advanced Materials in Molten Salts
    Ali Reza Kamali · 2020 · Springer eBooks
  48. Influence of Acid–Base Properties of MFe2O4 Ferrites (M(II) = Fe, Mg, Mn, Zn) on Their Selectivity in the Conversion of Ethanol to Acetone
    Lidiya Yu. Dolgikh, I. L. Stolyarchuk, Larissa Stara, Liubov Senchylo, Yuri I. Pyatnitsky · 2022 · Theoretical and Experimental Chemistry
  49. Moderate-Temperature Carbon Capture Using Thermally Pre-Treated Dolomite: A Novel Approach
    Iyiade Gbolahan Alalade, Javier Eliel Morales-Mendoza, Alma Berenice Jasso–Salcedo, Jorge Luis Domínguez-Arvizu, Blanca Cristina Hernández-Majalca, Hammed Adeniyi Salami, José Luis Bueno-Escobedo, Luz I. Ibarra-Rodríguez, Alejandro López-Ortíz, Virginia Hidolina Collins-Martínez · 2025 · C – Journal of Carbon Research
  50. Carbonate Dimorphism, and the Reinterpretation of Rates of (Non)-Stoichiometric Oxygen-Driven Catalytic Cycles
    Xiaohui Zhao, Qianyu Ning, Lars Christian Grabow, Jeffrey D. Rimer, Praveen Bollini · 2022 · SSRN Electronic Journal
  51. High-Temperature CO2 Capture Using Regenerable Ca-Mg-based Sorbents Derived from Natural Minerals: Huntite, Hydromagnesite, and Magnesite
    Dilşad Dolunay Eslek Koyuncu, Sena Yaşyerli, Nail Yaşyerli̇ · 2021 · Arabian Journal for Science and Engineering
  52. Unexpected bond activation of small organic molecules on a metal oxide—butane/CaO(100)
    Evgueni B. Kadossov, U. Burghaus · 2008 · Chemical Communications
  53. Mechanochemical processing of landfilled coal fly ash for enhanced CO₂ sequestration and heavy metal immobilization in sustainable hydraulic cements
    Roz‐Ud‐Din Nassar, Anagi M. Balachandra, Parviz Soroushian · 2024 · International Journal of Coal Preparation and Utilization
  54. Regulating calcium sources for an energy-efficient calcium-based carbon capture
    Tangfei Zhu, Xingyue Ma, Wanlin Wang, Xiaobo Zhu, Jianqi Cao, Yongqi Sun · 2025 · Separation and Purification Technology
  55. Elucidating the Role of the Mo2C/MgO Catalyst Interface in the Mechanism of the Reverse Water Gas Shift Reaction
    Cameron F. Holder, Andrew Shabaev, Jeffrey W. Baldwin, Heather D. Willauer · 2025 · Nanomaterials
  56. Influence of the interaction between alkaline earth and rare earth metal oxides on OCM reaction: elucidating the impact of different loading steps
    Yanling Yu, Jingxuan Guo, Junwei Xu, Junwen Wang · 2026 · Catalysis Science & Technology
  57. From Surface Steps to Rational Strategies: A Critical Review of Catalyst Design for Carbon Dioxide Dry Reforming of Methane
    Zihao Teng, Lizhuo Wang, Jun Huang · 2026 · ChemCatChem
  58. A robust Ca-based MOF with one-dimension channel and dual-adsorptive sites for boosting CO2 capture
    Jiahui Yang, Xi Yang, Borui Cai, Dajun Lin, Ke Yang, Wenhao Wu · 2026 · Separation and Purification Technology
  59. Green Pathway of CO2 Capture
    Amita Chaudhary · 2021 · Advances in Science, Technology & Innovation/Advances in science, technology & innovation
  60. Shrinkage and expansion of discharge areas in plasma discharge devices having complex oxide protective layers
    Eiji Takeda, Takehiro Zukawa, Tasuku Ishibashi, Kyohei Yoshino, Naoki Kosugi, Yukihiro Morita, Minoru Fujii · 2019 · Journal of Physics and Chemistry of Solids
  61. Chemische Batterien mit CO2
    Robert Schlögl · 2020 · Angewandte Chemie
  62. Supported modified hydrotalcites as sorbent for CO2 capture
    Niels N. A. H. Meis · 2010 · Utrecht University Repository (Utrecht University)
  63. Screening of mixed metal oxides adsorbents for carbon dioxide capture
    Zhi Hua Lee, Keat Teong Lee, S. Bhatia, Abdul Rahman Mohamed · 2012 · Chemeca 2012: Quality of life through chemical engineering: 23-26 September 2012, Wellington, New Zealand
  64. CO 2 direct air capture in the early hydration stage for light-burned MgO: a low-dimensional agglomeration regime
    Eri Inoue, Kiminori Sato · 2026 · Physical Chemistry Chemical Physics
  65. Borane adsorption on MgO nanoparticles for increased catalytic activity in the cycloaddition of CO2 on epoxides
    Cyprien Poucin · 2023 · theses.fr (ABES)
  66. Multi-scale modification strategies of MgO-based adsorbents for intermediate-temperature CO2 capture: From structural defects to smart systems
    Xingyue Zhou, Limei Bai, Meijia Wang, Yuxin Ma, Shaoying Li, Liucheng Zhao, Pengtao Wang, Youbang Lai · 2026 · Sustainable materials and technologies
  67. Unraveling the role of CaO in H2 production via sorption-enhanced steam gasification of biochar
    Ke Wang, Jun Li, Ruifeng Gan, You Ding, 饶繁星, Pengfei Zhao, Edward John Anthony · 2026 · Fuel
  68. Unveiling adsorption sites and proton transfer pathways for glycerol at low-coordinated CaO sites through active-learning-guided DFTB sampling and DFT refinement
    Wallison dos Santos Dias, Gabriela Monteiro B. Da Silva, Roberta Pereira Dias, Maicon Pierre Lourenço, Júlio C. S. Da Silva · 2026 · Artificial Intelligence Chemistry