I am an associate professor at Texas Materials Institute and Department of Mechanical Engineering at University of Texas at Austin. I am also affiliated with the Center for Electrochemistry, and Oden Institute for Computational Engineering and Sciences. I received B.S. degree from University of Science and Technology of China (USTC) in 2008, and Ph.D. from Rice University in 2014, both in materials science. Then I performed postdoc studies at National Renewable Energy Laboratory (NREL) and California Institute of Technology, before joining UT in Fall 2017. I have been recognized as Clarivate Highly Cited Researchers since 2020. I received ACS Outstanding Junior Faculty Award in Computational Chemistry, Outstanding Research Award for Assistant Professor at ME Department, among other awards.

We develop atomistic modeling methods and computer codes to study electronic and energy materials and processes. Currently we focus on electronic transport, electrocatalysis, 2D materials, and semiconductors. On the chemistry side, we study the electrocatalysis for energy conversion and storage. Example reactions include water splitting, CO2 conversion, oxygen reduction, nitrogen/nitrate reduction. We develop more realistic models to better describe the complex electrochemical interface, and use them to better understand and predict electrocatalysts. On the physics side, we study the electronic transport for electronic and optoelectronic applications. We develop first-principles methods to accurately and efficiently calculate the scatterings of electrons by phonons, point defects, surfaces, and grain boundaries; and use them to compute, understand and predict the transport properties such as conductivity, mobility, and saturation velocity.

Zachary Levell, Saerom Yu, Ruoyu Wang, Yuanyue Liu* “What is the “Other” Site in M-N-C?” J. Am. Chem. Soc., 2024, DOI:10.1021/jacs.4c12479, Publication Date: December 21, 2024 Chenmu Zhang, Yuanyue Liu* “Electron-Surface Scattering from First Principles” ACS Nano, 2024, DOI: 10.1021/acsnano.4c07698, Publication Date: September 26, 2024 Yuyang Wang, Peng Zhu, Ruoyu Wang, Kevin C. Matthews, Minghao Xie, Maoyu Wang, Chang Qiu, Yijin Liu, Hua Zhou, Jamie H. Warner, Yuanyue Liu, Haotian Wang*, Guihua Yu* “Fluorine-Tuned Carbon-Based Nickel Single-Atom Catalysts for Scalable and Highly Efficient CO2 Electrocatalytic Reduction” ACS Nano, 2024, DOI: 10.1021/acsnano.4c06923, Publication Date: September 19, 2024 Tae-Ung Wi, Yongchao Xie, Zachary H. Levell, Danyi Feng, Jung Yoon ‘Timothy’ Kim, Peng Zhu, Ahmad Elgazzar, Tae Hwa Jeon, Mohsen Shakouri, Shaoyun Hao, Zhiwei Fang, Chang Qiu, Hyun-Wook Lee, Andrea Hicks,* Yuanyue Liu,* Chong Liu,* Haotian Wang* “Upgrading carbon monoxide to bioplastics via integrated electrochemical reduction and biosynthesis” Nature Synthesis, 2024, DOI: 10.1038/s44160-024-00621-6, Publication Date: 28 August 2024 Sishuang Tang, Minghao Xie, Saerom Yu, Xun Zhan, Ruilin Wei, Maoyu Wang, Weixin Guan, Bowen Zhang, Yuyang Wang, Hua Zhou, Gengfeng Zheng, Yuanyue Liu, Jamie H. Warner & Guihua Yu* “General synthesis of high-entropy single-atom nanocages for electrosynthesis of ammonia from nitrate” Nature Communications, 2024, DOI: 10.1038/s41467-024-51112-3, Publication Date: 13 August 2024 Chenmu Zhang, Zhongcan Xiao, Rachel Paddock, Michael Cullinan*, Mehran Tehrani*, Yuanyue Liu* “Effects of Graphene Doping on the Electrical Conductivity of Copper” Advanced Functional Materials, 2024, DOI: 10.1002/adfm.202407569, Publication Date: 08/12/2024 Zachary Levell, Jiabo Le, Ruoyu Wang, Saerom Yu, Sudheesh Ethirajan, Rachita Rana, Ambarish Kulkarni*, Deyu Lu*, Joaquin Resasco*, Jun Cheng*, Yuanyue Liu*; “Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis”; Chem. Rev., 2024, DOI: 10.1021/acs.chemrev.3c00735, Publication Date: July 11, 2024 (featured as journal cover) Zhongcan Xiao, Rongjing Guo, Chenmu Zhang, and Yuanyue Liu* “Point Defect Limited Carrier Mobility in 2D Transition Metal Dichalcogenides” ACS Nano 2024, DOI: 10.1021/acsnano.4c01033, Publication Date: March 6, 2024 Xing Li, Xunhua Zhao, Lingyu Zhang, Anmol Mathur, Yu Xu, Zhiwei Fang, Luo Gu, Yuanyue Liu & Yayuan Liu “Redox-tunable isoindigos for electrochemically mediated carbon capture” Nature Communications, 2024, DOI: 10.1038/s41467-024-45410-z, Publication Date: February 08 2024 Soojin Jeong, Chuanliang Huang, Zachary Levell, Rebecca X. Skalla, Wei Hong, Nicole J. Escorcia, Yaroslav Losovyj, Baixu Zhu, Alex N. Butrum-Griffith, Yang Liu, Christina W. Li, Danielle Reifsnyder Hickey, Yuanyue Liu*, Xingchen Ye*; “Facet-Defined Dilute Metal Alloy Nanorods for Efficient Electroreduction of CO2 to n-Propanol” J. Am. Chem. Soc. 2024, DOI: 10.1021/jacs.3c11013, Publication Date: 02/06/2024 Zachary Levell, Yuanyue Liu*; “Activation Energies of Heterogeneous Electrocatalysis: A Theoretical Perspective” ACS Mater. Au 2023, DOI: 10.1021/acsmaterialsau.3c00071, Publication Date: December 19, 2023 (invited paper for ACS Materials Au Rising Star issue) Pawan Kumar, Jiazheng Chen, Andrew C. Meng, Wei-Chang D. Yang, Surendra B. Anantharaman, James P. Horwath, Juan C. Idrobo, Himani Mishra, Yuanyue Liu, Albert V. Davydov, Eric A. Stach*, Deep Jariwala* “Observation of Sub-10 nm Transition Metal Dichalcogenide Nanocrystals in Rapidly Heated van der Waals Heterostructures” ACS Applied Materials & Interfaces, DOI: 10.1021/acsami.3c13471, Publication Date: December 13, 2023 Saerom Yu, Zachary Levell, Zhou Jiang, Xunhua Zhao, and Yuanyue Liu*; “What Is the Rate-Limiting Step of Oxygen Reduction Reaction on Fe–N–C Catalysts?” J. Am. Chem. Soc. 2023, DOI: 10.1021/jacs.3c09193, Publication Date: 11/13/2023 Rong Xia, Ruoyu Wang, Bjorn Hasa, Ahryeon Lee, Yuanyue Liu*, Xinbin Ma*, Feng Jiao*; “Electrosynthesis of ethylene glycol from C1 feedstocks in a flow electrolyzer”; Nature Communications, 2023, 14, 4570, DOI: 10.1038/s41467-023-40296-9, Publication Date: 07/29/2023; Yang Liu, Zhou Jiang, Chuanliang Huang, Soojin Jeong, Amanda L. Coughlin, Shixiong Zhang, Yuanyue Liu*, Xingchen Ye*; “Ligand-Controlled Electroreduction of CO2 to Formate over Facet-Defined Bimetallic Sulfide Nanoplates”; Nano Lett., 2023, DOI: 10.1021/acs.nanolett.3c00703, Publication Date: 06/20/2023 Chenmu Zhang, Ruoyu Wang, Himani Mishra, and Yuanyue Liu*; “Two-dimensional semiconductors with high intrinsic carrier mobility at room temperature”; Phys. Rev. Lett., 2023, DOI: 10.1103/PhysRevLett.130.087001, Published: 02/22/2023 Xing Li, Xunhua Zhao, Yuanyue Liu*, T. Alan Hatton*, Yayuan Liu*; “Redox-Tunable Lewis Bases for Electrochemical Carbon Dioxide Capture”; Nature Energy, 2022, DOI: 10.1038/s41560-022-01137-z, Publication Date: 13 October 2022 Chenmu Zhang, Yuanyue Liu* “Phonon-limited transport of two-dimensional semiconductors: Quadrupole scattering and free carrier screening” Phys. Rev. B., 2022, DOI: 10.1103/PhysRevB.106.115423, Publication Date: 19 September 2022 Yu Lei, Tianyi Zhang, Yu-Chuan Lin, Tomotaroh Granzier-Nakajima, George Bepete, Dorota A. Kowalczyk, Zhong Lin, Da Zhou, Thomas F. Schranghamer, Akhil Dodda, Amritanand Sebastian, Yifeng Chen, Yuanyue Liu, Geoffrey Pourtois, Thomas J. Kempa, Bruno Schuler, Mark T. Edmonds, Su Ying Quek, Ursula Wurstbauer, Stephen M. Wu, Nicholas R. Glavin, Saptarshi Das, Saroj Prasad Dash, Joan M. Redwing, Joshua A. Robinson*, and Mauricio Terrones* “Graphene and Beyond: Recent Advances in Two-Dimensional Materials Synthesis, Properties, and Devices” ACS Nanosci. Au 2022, DOI: 10.1021/jacs.2c07178, Publication Date: September 16, 2022 Xiaowan Bai, Xunhua Zhao, Yehui Zhang, Chongyi Ling, Yipeng Zhou, Jinlan Wang,* Yuanyue Liu* “Dynamic Stability of Copper Single-Atom Catalysts under Working Conditions” J. Am. Chem. Soc. 2022, DOI: 10.1021/jacs.2c07178, Publication Date: September 11, 2022 Xiao Zhang, Xunhua Zhao, Peng Zhu, Zachary Adler, Zhen-Yu Wu, Yuanyue Liu*, Haotian Wang*; “Electrochemical oxygen reduction to hydrogen peroxide at practical rates in strong acidic media”; Nature Communications, 2022, DOI: 10.1038/s41467-022-30337-0, Published: 24 May 2022 Xunhua Zhao, Zachary Levell, Saerom Yu, Yuanyue Liu*; “Atomistic Mechanism of Two-Dimensional Electrocatalysts from First Principles”; Chem. Rev., DOI: 10.1021/acs.chemrev.1c00981, Publication Date: May 13, 2022 Lei Fan, Xiaowan Bai, Chuan Xia, Xiao Zhang, Xunhua Zhao, Yang Xia, Zhen-Yu Wu, Yingying Lu*, Yuanyue Liu*, Haotian Wang*; “CO2/carbonate-mediated electrochemical water oxidation to hydrogen peroxide”; Nature Communications, 2022, DOI: 10.1038/s41467-022-30251-5, Published: 13 May 2022 Jiaqi Wang, Zhou Jiang, Guiming Peng, Eli Hoenig, Gangbin Yan, Mingzhan Wang, Yuanyue Liu*, Xiwen Du*, Chong Liu*; “Surface Valence State Effect of MoO2+x on Electrochemical Nitrogen Reduction”; Advanced Science, 2022, DOI: 10.1002/advs.202104857, Publication Date: April 25, 2022 Jun Chen, Zhou Jiang, Wenshuo Xu, Yi Wen, Yuanyue Liu*, and Jamie H. Warner*; “Atomic-Level Dynamics of Point Vacancies and the Induced Stretched Defects in 2D Monolayer PtSe2”; Nano Lett. 2022, DOI: 10.1021/acs.nanolett.1c04275, Publication Date: April 7, 2022 Nan Wang, Xunhua Zhao, Rui Zhang, Saerom Yu, Zachary H. Levell, Chunyang Wang, Shaobo Ma, Peichao Zou, Lili Han, Jiayi Qin, Lu Ma, Yuanyue Liu*, and Huolin L. Xin*; “Highly Selective Oxygen Reduction to Hydrogen Peroxide on a Carbon-Supported Single-Atom Pd Electrocatalyst”; ACS Catal. 2022, DOI: 10.1021/acscatal.1c05633, Publication Date: March 22, 2022 Tao Shen, Kaike Yang, Baoying Dou, Su-Huai Wei, Yuanyue Liu, and Hui-Xiong Deng; “Clarification of the relative magnitude of exciton binding energies in ZnO and SnO2”; Appl. Phys. Lett. 2022, DOI: 10.1063/5.0079621, Publication Date: 28 January 2022 “The Restructuring-Induced CoOx Catalyst for Electrochemical Water Splitting” Maoyu Wang, Qingbo Wa, Xiaowan Bai, Zuyun He, Widitha S. Samarakoon, Qing Ma, Yingge Du, Yan Chen, Hua Zhou*, Yuanyue Liu*, Xinwei Wang*, Zhenxing Feng* JACS Au, 2021, DOI: 10.1021/jacsau.1c00346, Publication Date: November 2, 2021 Sanjay Nanda, Amruth Bhargav, Zhou Jiang, Xunhua Zhao, Yuanyue Liu, Arumugam Manthiram, “Implications of in situ chalcogen substitutions in polysulfides for rechargeable batteries” Energy Environ. Sci., 2021, DOI: 10.1039/D1EE01113H, Publication Date: August 11, 2021 Zhao Li, Qi Wang, Xiaowan Bai, Maoyu Wang, Zhenzhong Yang, Yingge Du, George E. Sterbinsky, Duojie Wu, Zhenzhen Yang, Huajun Tian, Fuping Pan, Meng Gu,* Yuanyue Liu,* Zhenxing Feng,* Yang Yang* “Doping-modulated strain control of bifunctional electrocatalysis for rechargeable zinc–air batteries” Energy Environ. Sci., 2021, DOI: 10.1039/D1EE01271A, Publication Date: July 27, 2021 Yang Xia, Xunhua Zhao, Chuan Xia, Zhen-Yu Wu, Peng Zhu, Jung Yoon (Timothy) Kim, Xiaowan Bai, Guanhui Gao, Yongfeng Hu, Jun Zhong, Yuanyue Liu*, Haotian Wang* “Highly active and selective oxygen reduction to H2O2 on boron-doped carbon for high production rates” Nat. Commun., 2021, DOI: 10.1038/s41467-021-24329-9, Publication Date: July 9, 2021 Evgeni S. Penev, Yuanyue Liu, Tariq Altalhi, Alex Kutana, Boris I. Yakobson “Stable Low-Dimensional Boron Chalcogenides from Planar Structural Motifs” J. Phys. Chem. A, 2021, DOI: 10.1021/acs.jpca.1c02865 , Publication Date: July 9, 2021 Xunhua Zhao, Yuanyue Liu* “Origin of Selective Production of Hydrogen Peroxide by Electrochemical Oxygen Reduction” J. Am. Chem. Soc., 2021, DOI: 10.1021/jacs.1c02186, Publication Date: June 16, 2021 Chenmu Zhang, Long Cheng, Yuanyue Liu* “Role of flexural phonons in carrier mobility of two-dimensional semiconductors: free standing vs on substrate” J. Phys.: Condens. Matter, 2021, DOI: 10.1088/1361-648X/abe8fa , Publication Date: 12 May 2021 (Invited paper for “Emerging Leaders 2020) Long Cheng, Chenmu Zhang, Yuanyue Liu* “Intrinsic charge carrier mobility of 2D semiconductors” Computational Materials Science, 2021, DOI: 10.1016/j.commatsci.2021.110468 , Publication Date: 12 April 2021 (Invited paper for “2020 Rising Stars in Computational Materials Science”) Zhijuan Zhao, Tianyu Hou, Nannan Wu, Shuping Jiao, Ke Zhou, Jun Yin, Ji Won Suk, Xu Cui, Mingfei Zhang, Shaopeng Li, Yan Qu, Weiguang Xie, Xi-Bo Li, Chuanxi Zhao, Yong Fu, Rong-Dun Hong, Shengshi Guo, Dingqu Lin, Weiwei Cai, Wenjie Mai, Zhengtang Luo, Yongtao Tian, Yun Lai, Yuanyue Liu, Luigi Colombo, Yufeng Hao “Polycrystalline Few-Layer Graphene as a Durable Anticorrosion Film for Copper” Nano Lett. 2021, DOI: 10.1021/acs.nanolett.0c04724 , Publication Date: January 7, 2021 Zhipeng Yu, Junyuan Xu, Yifan Li, Bin Wei, Nan Zhang, Yue Li, Oleksandr Bondarchuk, Hongwei Miao, Ana Araujo, Zhongchang Wang, Joaquim Faria, Yuanyue Liu*, Lifeng Liu* “Ultrafine oxygen-defective iridium oxide nanoclusters for efficient and durable water oxidation at high current densities in acidic media” J. Mater. Chem. A, 2020, DOI: 10.1039/D0TA07093A, Publication Date: November 2, 2020 Long Cheng, Chenmu Zhang, Yuanyue Liu* “Why two-dimensional semiconductors generally have low electron mobility” Phys. Rev. Lett. 2020, DOI: 10.1103/PhysRevLett.125.177701, Publication Date: October 19, 2020, (highlighted as “Editor’s Suggestion”) Chenmu Zhang, Long Cheng, Yuanyue Liu* “Understanding high-field electron transport properties and strain effects of monolayer transition metal dichalcogenides” Phys. Rev. B, 2020, DOI: 10.1103/PhysRevB.102.115405 , Publication Date: September 8, 2020 Yue Zhu, Yumin Qian, Zhengyu Ju, Yujin Ji, Yu Yan, Yuanyue Liu, Guihua Yu “Understanding Charge Storage in Hydrated Layered Solids MOPO4 (M = V, Nb) with Tunable Interlayer Chemistry” ACS Nano, 2020, DOI: 10.1021/acsnano.0c06193, Publication Date: August 28, 2020 Qiurong Shi, Yanghua He, Xiaowan Bai, Maoyu Wang, David A. Cullen, Marcos Lucero, Xunhua Zhao, Karren L More, Hua Zhou, Zhenxing Feng*, Yuanyue Liu*, Gang Wu* “Methanol Tolerance of Atomically Dispersed Single Metal Site Catalysts: Mechanistic Understanding and High-performance Direct Methanol Fuel Cells” Energy Environ. Sci., 2020, DOI: 10.1039/D0EE01968B , ; Publication Date: 17 Aug 2020 Yang Yang, Yumin Qian, Haijing Li, Zhenhua Zhang, Yuewen Mu, David Do, Bo Zhou, Jing Dong, Wenjun Yan, Yong Qin, Li Fang, Renfei Feng, Jigang Zhou, Peng Zhang, Juncai Dong, Guihua Yu, Yuanyue Liu, Xianming Zhang, Xiujun Fan “O-coordinated W-Mo dual-atom catalyst for pH-universal electrocatalytic hydrogen evolution” Sci. Adv., 2020, DOI: 10.1126/sciadv.aba6586 , Publication Date: 05 Jun 2020 Xiaobo Zheng, Peixin Cui, Yumin Qian, Guoqiang Zhao, Xusheng Zheng, Xun Xu, Zhenxiang Cheng, Yuanyue Liu, Shi Xue Dou, Wenping Sun “Multifunctional Active-Center-Transferable Platinum/Lithium Cobalt Oxide Heterostructured Electrocatalysts towards Superior Water Splitting” Angew. Chem. Int. Ed., 2020, DOI: 10.1002/anie.202005241, Publication Date: 02 June 2020 Xunhua Zhao, Yuanyue Liu* “Unveiling the Active Structure of Single Nickel Atom Catalysis: Critical Roles of Charge Capacity and Hydrogen Bonding” J. Am. Chem. Soc., 142, 5773-5777, DOI: 10.1021/jacs.9b13872 March 2020 Guoqing Li, Zehua Chen, Yifan Li, Du Zhang, Weitao Yang, Yuanyue Liu, Linyou Cao “Engineering Substrate Interaction to Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt” ACS Nano, 14, 1707-1714,DOI: 10.1021/acsnano.9b07324 , January 2020 Can Tang, Jianjian Shi, Xiaowan Bai, Anqi Hu, Ningning Xuan, Yawei Yue, Tong Ye, Bing Liu, Pengxiang Li, Peiyuan Zhuang, Jianfeng Shen, Yuanyue Liu*, Zhengzong Sun* “CO2 Reduction on Copper’s Twin Boundary” ACS Catalysis, 10, 2026-2032, DOI 10.1021/acscatal.9b03814 , January 2020 Yuanlin Liu, Nana Wang, Xunhua Zhao, Zhiwei Fang, Xiao Zhang, Yuanyue Liu, Zhongchao Bai, Shixue Dou, Guihua Yu “Hierarchical nanoarchitectured hybrid electrodes based on ultrathin MoSe2 nanosheets on 3D ordered macroporous carbon frameworks for high-performance sodium-ion batteries” J. Mater. Chem. A, 8, 2843-2850,DOI 10.1039/C9TA13377A , January 2020 Yumin Qian, Yuanyue Liu, Yu Zhao, Xiaohong Zhang, Guihua Yu “Single vs double atom catalyst for N2 activation in nitrogen reduction reaction: A DFT perspective” EcoMat, 2, e12014 DOI: 10.1002/eom2.12014 , January 2020