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RESEARCH PAPER · Molecules · 2022

A Density Functional Theory and Microkinetic Study of Acetylene Partial Oxidation on the Perfect and Defective Cu2O (111) Surface Models

Lingnan Wu, Zhen‐Yu Tian, Qin Wu

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A Density Functional Theory and Microkinetic Study of Acetylene Partial Oxidation on the Perfect and Defective Cu2O (111) Surface ModelsOriginalPBE+U-D2 study on facet selective gas adsorption and methane activation over oxygen terminated Cu2O surfaces4Identifying active sites of Co 3 O 4 catalysts for C 2 H 2 oxidation using combined computational and experimental methods3Proton‐Coupled Electron Transfer on Cu 2 O/Ti 3 C 2 T x MXene for Propane (C 3 H 8 ) Synthesis from Electrochemical CO 2 Reduction40Impact of surface patterning on the reactivity of Cu2O (100) under working conditions: Ab initio analysis of CO2 adsorption and activation3A Unified Workflow for Sensitivity-Based Kinetic Analysis in Microkinetic Models0

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  1. PBE+U-D2 study on facet selective gas adsorption and methane activation over oxygen terminated Cu2O surfaces

    Applied Surface Science · 2023-03-21

    K.N.D. Bandara, Kmd Charith Jayathilaka, J.K.D.S. Jayanetti, DP Dissanayake

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  2. Identifying active sites of Co 3 O 4 catalysts for C 2 H 2 oxidation using combined computational and experimental methods

    Environmental Science Nano · 2024-01-01

    Jianlin Deng, Meng Gao, Meng Wang, Yaozhao Li, Weiyu Song, Lu Wang, Huiling Zheng, Jian Liu

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  3. Proton‐Coupled Electron Transfer on Cu 2 O/Ti 3 C 2 T x MXene for Propane (C 3 H 8 ) Synthesis from Electrochemical CO 2 Reduction

    Advanced Science · 2024-08-19

    Jun Young Kim, Jun Young Kim, Won Tae Hong, Thi Kim Cuong Phu, Seong Chan Cho, Byeongkyu Kim, Unbeom Baeck, Jai Hyun Koh, Jai Hyun Koh, Xu Yu, Chang Hyuck Choi, Jongwook Park, Sang Uck Lee, Chan‐Hwa Chung, Jung Kyu Kim, Jung Kyu Kim

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  4. Impact of surface patterning on the reactivity of Cu2O (100) under working conditions: Ab initio analysis of CO2 adsorption and activation

    Journal of CO2 Utilization · 2025-03-07

    Zhiwei Wang, Botond Szilágyi, Houhou Huang, Fu‐Quan Bai

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  5. A Unified Workflow for Sensitivity-Based Kinetic Analysis in Microkinetic Models

    Industrial & Engineering Chemistry Research · 2026-07-06

    Jay Shukla, Qin Wu

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