Full Publications

2025
[50] Hierarchically porous carbon supports enable efficient syngas production in electrified reactive capture
Hengzhou Liu†, Heejong Shin†, Xiao-Yan Li†, Guangcan Su†, Pengfei Ou, Yong Wang, Lihaokun Chen, Jiaqi Yu, Yuanjun Chen, Rong Xia, Geonhui Lee, Kug-Seung Lee,  Christine Yu, Peiying Wang, Deokjae Choi, Daojin Zhou, Cong Tian, Issam Gereige, Ammar Alahmed, Aqil Jamal, Omar K. Farha, Shannon W. Boettcher, Jennifer B. Dunn,  Ke Xie*, Edward H. Sargent*
Energy & Environmental Science, 2025, 18, 6628

[49] Revealing the roles of oxidation states and constituents of the alloy in alkaline hydrogen evolution reaction
Xianjun Cao†, Limeng Sun†, Fengying Pan, Zeliang Wu, Dongfang Li, Xinming Nie, Xiaoyan Li, Peng Huang, Li Gao, Cheng Gong, Yufei Zhao*, Qiong Cai, Jinqiang Zhang*, Guoxiu Wang, Hao Liu*
Applied Catalysis B: Environment and Energy, 2025, 375(15), 125412

[48] Large Language Models for Heterogeneous Catalysis
Yiwen Yao, Jinbo Zhu, Yan Liu, Guanpeng Ren, Xiao-Yan Li, Pengfei Ou*
Wiley Interdisciplinary Reviews: Computational Molecular Science (2025)

[47] Accelerating the Pace of Oxygen Evolution Reaction Catalyst Discovery through Megalibraries
Jin Huang†, Zhe Wang†, Jiashun Liang†,  Xiao-Yan Li, Jacob Pietryga, Zihao Ye, Peter T. Smith, Alp Kulaksizoglu, Coonor R. McCormick, Jaerim Kim, Bosi Peng, Zeyan Liu, Ke Xie, Steven B. Torrisi, Joseph H. Montoya, Gang Wu, Edward H. Sargent*, Chard A. Mirkin*
Journal of the American Chemical Society, 2025, 147(34), 30956-30966

[46] Particle Hopping and Coalescence of Supported Au Nanoparticles in Harsh Reactive Environments
Shuoqi Zhang†, Yu Han†, Xiao-Yan Li, Qingli Tang, Beien Zhu*, Yi Gao*
Journal of the American Chemical Society, 2025, 147(18), 15796–15805

[45] A redox-active polymeric network facilitates electrified reactive-capture electrosynthesis to multi-carbon products from dilute CO2-containing streams
Jinqiang Zhang†, Yufei Cao†, Pengfei Ou†, Geonhui Lee†, Yufei Zhao†, Shijie Liu, Erfan Shirzadi, Roham Dorakhan, Ke Xie, Cong Tian, Yuanjun Chen, Xiaoyan Li, Yurou Celine Xiao, Ali Shayesteh Zeraati, Rui Kai Miao, Sungjin Park, Colin P O’Brien, Jun Ge, Xin Zhou, David Sinton*, Edward H Sargent*
Nature Communications, 2025, 16, 3553

[44] Electrified synthesis of n-propanol using a dilute alloy catalyst
Yuanjun Chen†, Xinyue Wang†, Xiao-Yan Li†, Rui Kai Miao†, Juncai Dong, Zilin Zhao, Chuhao Liu, Jianan Erick Huang, Jinhong Wu, Senlin Chu, Weiyan Ni, Zunmin Guo, Yi Xu, Pengfei Ou, Bingjun Xu, Yang Hou*, David Sinton*, Edward H. Sargent*
Nature Catalysis, 2025, 8, 239–247

[43] Electrosynthesis of CO from an electrically pH-shifted DAC post-capture liquid using a catalyst: support amide linkage
Bei Zhou†, Hengzhou Liu†, Guangcan Su, Heejong Shin, Xiao-Yan Li, Huajie Ze, Yongxiang Liang, Bosi Peng, Weiyan Ni, Yuanjun Chen, Wenjin Zhu, Christine Yu, Yiqing Chen, Pengfei Ou, Ke Xie*, Edward H. Sargent*
Joule, 2025, 9(5), 101883

[42] Defect engineering in two-dimensional materials for photocatalysis: A mini-review of first-principles design
Yiqing Chen, Xiao-Yan Li, Pengfei Ou*
Frontiers in Energy, 2025, 19, 59–68


2024
[41] High-entropy alloy electrocatalysts screened using machine learning informed by quantum-inspired similarity analysis
Yuxin Chang†, Ian Benlolo†, Yang Bai†, Christoff Reimer†, Daojin Zhou, Hengrui Zhang, Hidetoshi Matsumura, Hitarth Choubisa, Xiao-Yan Li, Wei Chen, Pengfei Ou*, Isaac Tamblyn*, Edward H. Sargent*
Matter, 2024, 7, 4099–41131

[40] A DFT Study of Band-Gap Tuning in 2D Black Phosphorus via Li+, Na+, Mg2+, and Ca2+ Ions
Liuhua Mu†, Jie Jiang†, Shiyu Gao, Xiao-Yan Li, Shiqi Sheng*
International Journal of Molecular Sciences, 2024, 25 (21), 11841

[39] Solvent Effect on Cation⊗3π Interactions: A First-Principles Study
Liuhua Mu†, Jie Jiang†, Xiao-Yan Li, Shiqi Sheng*
Molecules, 2024, 29 (21), 5099

[38] Octahedral Co2+-O-Co3+ in Mixed Cobalt Spinel Promotes Active and Stable Acidic Oxygen Evolution
Daojin Zhou†*, Jiaqi Yu†, Jialun Tang†, Xiao-Yan Li, Pengfei Ou*
Advanced Energy Materials, 2024, 10, 2404007

[37] Efficient ethylene electrosynthesis through C–O cleavage promoted by water dissociation
Yongxiang Liang†, Feng Li†, Rui Kai Miao†, Sunpei Hu, Weiyan Ni, Shuzhen Zhang, Yanjiang Liu, Yang Bai, Haoyue Wan, Pengfei Ou, Xiao-Yan Li, Ning Wang, Sungjin Park, Fengwang Li*, Jie Zeng*, David Sinton*, Edward H Sargent*
Nature Synthesis, 2024, 3, 1104–1112

[36] Dynamic Active Sites In Situ Formed in Metal Nanoparticle Reshaping under Reaction Conditions
Xiao-Yan Li, Pengfei Ou, Xinyi Duan, Jun Meng, Beien Zhu*, Yi Gao*
JACS Au, 2024, 4, 1892–1900

[35] Bimetallic Metal Sites in Metal–Organic Frameworks Facilitate the Production of 1-Butene from Electrosynthesized Ethylene
Mi Gyoung Lee†, Sharath Kandambeth†, Xiao-Yan Li†, Osama Shekhah, Adnan Ozden, Joshua Wicks, Pengfei Ou, Sasa Wang, Roham Dorakhan, Sungjin Park, Prashant M Bhatt, Vinayak S Kale, David Sinton, Mohamed Eddaoudi*, Edward H Sargent*
Journal of the American Chemical Society, 2024, 146, 14267–14277

[34] High-throughput screening of single-atom catalysts confined in monolayer black phosphorus for efficient nitrogen reduction reaction
Xiao-Yan Li†, Manyi Duan†, Pengfei Ou*
Nano Research, 2024, 17, 2360–2367

[33] Selective Electrified Propylene-to-Propylene Glycol Oxidation on Activated Rh-Doped Pd
Jianan Erick Huang†, Yiqing Chen†, Pengfei Ou†, Xueda Ding, Yu Yan, Roham Dorakhan, Yanwei Lum, Xiao-Yan Li, Yang Bai, Chengqian Wu, Mengyang Fan, Mi Gyoung Lee, Rui Kai Miao, Yanjiang Liu, Colin O’Brien, Jinqiang Zhang, Cong Tian, Yongxiang Liang, Yi Xu, Mingchuan Luo*, David Sinton*, Edward H Sargent*
Journal of the American Chemical Society, 2024, 146, 8641–8649

[32] Efficient multicarbon formation in acidic CO2 reduction via tandem electrocatalysis
Yuanjun Chen†, Xiao-Yan Li†, Zhu Chen†, Adnan Ozden, Jianan Erick Huang, Pengfei Ou, Juncai Dong, Jinqiang Zhang, Cong Tian, Byoung-Hoon Lee, Xinyue Wang, Shijie Liu, Qingyun Qu, Sasa Wang, Yi Xu, Rui Kai Miao, Yong Zhao, Yanjiang Liu, Chenyue Qiu, Jehad Abed, Hengzhou Liu, Heejong Shin, Dingsheng Wang, Yadong Li, David Sinton, Edward H Sargent*
Nature Nanotechnology, 2024, 19, 311–318

[31] Site-selective protonation enables efficient carbon monoxide electroreduction to acetate
Xinyue Wang†, Yuanjun Chen†, Feng Li†, Rui Kai Miao†, Jianan Erick Huang, Zilin Zhao, Xiao-Yan Li, Roham Dorakhan, Senlin Chu, Jinhong Wu, Sixing Zheng, Weiyan Ni, Dongha Kim, Sungjin Park, Yongxiang Liang, Adnan Ozden, Pengfei Ou, Yang Hou*, David Sinton*, Edward H Sargent*
Nature Communications, 2024, 15, 616

2023
[30] Light-driven synthesis of C2H6 from CO2 and H2O on a bimetallic AuIr composite supported on InGaN nanowires
Baowen Zhou†, Yongjin Ma†, Pengfei Ou†, Zhengwei Ye, Xiao-Yan Li, Srinivas Vanka, Tao Ma, Haiding Sun, Ping Wang, Peng Zhou, Jason K Cooper, Yixin Xiao, Ishtiaque Ahmed Navid, Jun Pan*, Jun Song*, Zetian Mi*
Nature Catalysis, 2023, 6, 987–995

[29] High or Low Coordination: Insight into the Active Site of Pt Nanoparticles toward CO Oxidation
Xinyi Duan, Lei Ying, Xiao-Yan Li, Beien Zhu*, Yi Gao*
Journal of Physical Chemistry Letters, 2023, 14, 9848–9854

[28] Selective electrochemical synthesis of urea from nitrate and CO2 via relay catalysis on hybrid catalysts
Yuting Luo†, Ke Xie†, Pengfei Ou†, Chayse Lavallais, Tao Peng, Zhu Chen, Zhiyuan Zhang, Ning Wang, Xiao-Yan Li, Ivan Grigioni, Bilu Liu, David Sinton, Jennifer B Dunn*, Edward H Sargent*
Nature Catalysis, 2023, 6, 939–948

[27] Paired Electrosynthesis of H2 and Acetic Acid at A/cm2 Current Densities
Cong Tian†, Xiao-Yan Li†, Vivian E Nelson†, Pengfei Ou, Daojin Zhou, Yuanjun Chen, Jinqiang Zhang, Jianan Erick Huang, Ning Wang, Jiaqi Yu, Hengzhou Liu, Cheng Liu, Yi Yang, Tao Peng, Yong Zhao, Byoung-Hoon Lee, Sasa Wang, Erfan Shirzadi, Zhu Chen, Rui Kai Miao, David Sinton*, Edward H Sargent*
ACS Energy Letters, 2023, 8, 4096–4103

[26] Cationic-group-functionalized electrocatalysts enable stable acidic CO2 electrolysis
Mengyang Fan†, Jianan Erick Huang†, Rui Kai Miao†, Yu Mao†, Pengfei Ou†, Feng Li, Xiao-Yan Li, Yufei Cao, Zishuai Zhang, Jinqiang Zhang, Yu Yan, Adnan Ozden, Weiyan Ni, Ying Wang, Yong Zhao, Zhu Chen, Behrooz Khatir, Colin P O’Brien, Yi Xu, Yurou Celine Xiao, Geoffrey IN, Waterhouse, Kevin Golovin, Ziyun Wang*, Edward H Sargent*, David Sinton*
Nature Catalysis, 2023, 6, 763–772

[25] Pressure dependence in aqueous-based electrochemical CO2 reduction
Liang Huang†, Ge Gao†, Chaobo Yang†, Xiao-Yan Li†, Rui Kai Miao†, Yanrong Xue, Ke Xie, Pengfei Ou, Cafer T Yavuz, Yu Han, Gaetano Magnotti, David Sinton*, Edward H Sargent*, Xu Lu*
Nature Communications, 2023, 14, 2958

[24] Selective synthesis of butane from carbon monoxide using cascade electrolysis and thermocatalysis at ambient conditions
Mi Gyoung Lee†, Xiao-Yan Li†, Adnan Ozden†, Joshua Wicks†, Pengfei Ou, Yuhang Li, Roham Dorakhan, Jaekyoung Lee, Hoon Kee Park, Jin Wook Yang, Bin Chen, Jehad Abed, Roberto dos Reis, Geonhui Lee, Jianan Erick Huang, Tao Peng, Ya-Huei Chin, David Sinton, Edward H Sargent*
Nature Catalysis, 2023, 6, 310–318

[23] Energy- and carbon-efficient CO2/CO electrolysis to multicarbon products via asymmetric ion migration–adsorption
Adnan Ozden†, Jun Li†, Sharath Kandambeth†, Xiao-Yan Li†, Shijie Liu, Osama Shekhah, Pengfei Ou, Y Zou Finfrock, Ya-Kun Wang, Tartela Alkayyali, F. Pelayo García de Arquer, Vinayak S Kale, Prashant M. Bhatt, Alexander H. Ip, Mohamed Eddaoudi, Edward H. Sargent*, David Sinton*
Nature Energy, 2023, 8, 179–190

2022
[22] Unveiling the Au Surface Reconstruction in a CO Environment by Surface Dynamics and Ab Initio Thermodynamics
Yu Han, Xiao-Yan Li, Beien Zhu*, Yi Gao*
Journal of Physical Chemistry A, 2022, 126, 6538–6547

[21] Abundant (110) Facets on PdCu3 Alloy Promote Electrochemical Conversion of CO2 to CO
Jianwu Dong†, Ying Cheng†, Ying Li†, Xianyun Peng, Rui Zhang, Hsiao-Tsu Wang, Chunyang Wang, Xiao-Yan Li, Pengfei Ou, Chih-Wen Pao, Lili Han*, Way-Faung Pong, Zhang Lin, Jun Luo, Huolin L. Xin*
ACS Applied Materials & Interfaces, 2022, 14, 41969–41977

[20] Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties
Pengfei Ou*, Guoqiang Lan, Yiqing Chen, Xiao-Yan Li, Xiao Zhou, Cheng Chen, Fanchao Meng, Jun Song*
Applied Surface Science, 2022, 593, 153450

[19] Single-Walled Black Phosphorus Nanotube as a NO2 Gas Sensor
Pengfei Ou*, Xiao Zhou, Xiao-Yan Li, Yiqing Chen, Cheng Chen, Fanchao Meng, Jun Song*
Materials Today Communications, 2022, 31, 103434

[18] Identifying the morphology of Pt nanoparticles for the optimal catalytic activity towards CO oxidation
Xinyi Duan, Xiao-Yan Li, Beien Zhu*, Yi Gao*
Nanoscale, 2022, 14, 17754–17760


2021
[17] Exploration of Dynamic Structure-Activity Relationship of a Platinum Nanoparticle in the CO Oxidation Reaction
Xiao-Yan Li, Beien Zhu*, Yi Gao*
​Journal of Physical Chemistry C, 2021, 125, 19756

[16] The dynamic interplay between water and oxygen vacancy at the near-surface of ceria
Zhong-Kang Han, Xinyi Duan, Xiaoyan Li, Beien Zhu, Yi Gao*
​Journal of Physics: Condensed Matter, 2021, 33, 424001

[15] In situ identification of the metallic state of Ag nanoclusters in oxidative dispersion
Rongtan Li†, Xiaoyan Xu†, Beien Zhu†, Xiao-Yan Li, Yanxiao Ning, Rentao Mu, Pengfei Du, Mengwei Li, Huike Wang, Jiajie Liang, Yongsheng Chen, Yi Gao*, Bing Yang*, Qiqang Fu*, Xinhe Bao*
Nature Communications, 2021, 12, 1406

[14] In situ manipulation of the active Au-TiO2 interface with atomic precision during CO oxidation
Wentao Yuan†, Beien Zhu†, Ke Fang†, Xiao-Yan Li, Thomas W Hansen*, Yang Ou, Hangsheng Yang, Jakob B Wagner*, Yi Gao*, Yong Wang*, Ze Zhang
Science, 2021, 371, 517–521

2020
[13] Facile renewable synthesis of nitrogen/oxygen co-doped graphene-like carbon nanocages as general lithium-ion and potassium-ion batteries anode
Yuanhe Sun, Daming Zhu*, Zhaofeng Liang, Yuanxin Zhao, Weifeng Tian, Xiaochuan Ren, Juan Wang, Xiaoyan Li, Yi Gao, Wen Wen, Yaobo Huang, Xiaolong Li, Renzhong Tai
Carbon, 2020, 167, 685–695

[12] Reshaping of Rh Nanoparticles in Operando Conditions
Lina Yuan, Xiaoyan Li, Beien Zhu, Guiling Zhang*, Yi Gao*
Catalysis Today, 2019, 350, 184–191

[11] Water-Assisted Homolytic Dissociation of Propyne on a Reduced Ceria Surface
Jian-Qiang Zhong*, Zhong-Kang Han, Kristin Werner, Xiao-Yan Li, Yi Gao, Shamil Shaikhutdinov, Hans-Joachim Freund
Angewandte Chemie, 2020, 59, 6150–6154

[10] Reversible loss of core–shell structure for Ni-Au bimetallic nanoparticles during CO2 hydrogenation
Xiaoben Zhang†, Shaobo Han†, Beien Zhu†, Guanghui Zhang†, Xiaoyan Li, Yi Gao*, Zhaoun Wu, Bing Yang*, Yuefeng Liu, Walid Baaziz, Ovidiu Ersen, Meng Gu*, Jeffrey T Miller, Wei Liu*
Nature Catalysis, 2020, 3, 411–417

[9] Visualizing H2O molecules reacting at TiO2 active sites with transmission electron microscop
Wentao Yuan†, Beien Zhu†, Xiao-Yan Li†, Thomas W Hansen, Yang Ou, Ke Fang, Hangsheng Yang, Ze Zhang*, Jakob B Wagner*, Yi Gao*, Yong Wang*
Science, 2020, 367, 428–430


2019
[8] Novel Synthesis of Red Phosphorus Nanodot/Ti3C2Tx MXenes from Low-Cost Ti3SiC2 MAX Phases for Superior Lithium- and Sodium-Ion Batteries
Shunlong Zhang†, Xiao-Yan Li†, Wentao Yang, Huajun Tian*, Zhongkang Han, Hangjun Ying, Guoxiu Wang*, Wei-Qiang Han*
ACS Applied Materials & Interfaces, 2019, 11, 42086–42093

[7] Manipulating Localized Vibrations of Interstitial Te for Ultra-High Thermoelectric Efficiency in p-Type Cu-In-Te Systems
Ting Ren, Zhongkang Han*, Pengzhan Ying, Xie Li, Xiaoyan Li, Xinyi Lin, Debalaya Sarker*, Jiaolin Cui*
ACS Applied Materials & Interfaces, 2019, 11, 32192–32199

[6] Atomic Mechanism in Layer-by-Layer Growth via Surface Reconstruction
Jian Yu†, Xiao-Yan Li†, Junjian Miao, Wentao Yuan, Shihui Zhou, Beien Zhu*, Yi Gao*, Hangsheng Yang, Ze Zhang, Yong Wang*
Nano Letters, 2019, 19, 4205–4210

[5] Real-Time Simulation of Non-equilibrium Nanocrystal Transformations
Xiao-Yan Li†, Beien Zhu†, Rui Qi, Yi Gao*
Advanced Theory and Simulations, 2019, 2, 1800127

[4] Realizing high thermoelectric performance in Cu2Te alloyed Cu1.15In2.29Te4
Min Li, Yong Luo, Gemei Cai, Xie Li, Xiaoyan Li, Zhongkang Han*, Xinyi Lin, Debalaya Sarker*, Jiaolin Cui*
Journal of Materials Chemistry A, 2019, 7, 2360–2367

[3] Surface faceting and compositional evolution of Pd@Au core-shell nanocrystals during in situ annealing
Zhemin Wu†, Min Tang†, Xiaoyan Li, Sai Luo, Wentao Yuan, Beien Zhu*, Hui Zhang, Hangsheng Yang, Yi Gao, Yong Wang*
Physical Chemistry Chemical Physics, 2019, 21, 3134–3139

[2] Multiscale atomistic simulation of metal nanoparticles under working conditions
Jifeng Du, Jun Meng, Xiao-Yan Li, Beien Zhu, Yi Gao*
Nanoscale Advances, 2019, 1, 2478–2484
 

2018
[1] Improvement of thermoelectric performance of copper-deficient compounds Cu2.5+δIn4.5Te8 (δ = 0–0.15) due to a degenerate impurity band and ultralow lattice thermal conductivit
T Ren, Pengzhan Ying*, Gemei Cai, Xiaoyan Li, Zhongkang Han*, Lei Min, Jiaolin Cui*
RSC Advances, 2018, 8, 27163–27170