Xiao, Hai

Combined from CaltechAUTHORS

• Wang, Zeyu and Goddard, William A., III, et el. (2023) Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides; Nature Communications; Vol. 14; 4228; PMCID PMC10349880; 10.1038/s41467-023-40011-8
• Naserifar, Saber and Chen, Yalu, et el. (2021) Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts; Matter; Vol. 4; No. 1; 195-216; 10.1016/j.matt.2020.11.010
• Ye, Yifan and Qian, Jin, et el. (2020) Synergy between Silver-Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation; ACS Applied Materials & Interfaces; Vol. 12; No. 22; 25374-25382; 10.1021/acsami.0c02057
• Ye, Yifan and Yang, Hao, et el. (2019) Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper; Nature Communications; Vol. 10; Art. No. 1875; PMCID PMC6478877; 10.1038/s41467-019-09846-y
• Shi, Yi and Cai, Kang, et el. (2018) Selective Extraction of C_(70) by a Tetragonal Prismatic Porphyrin Cage; Journal of the American Chemical Society; Vol. 140; No. 42; 13835-13842; 10.1021/jacs.8b08555
• Wang, Lu and Goddard, William A., III, et el. (2018) In Silico Optimization of Organic-Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution; Journal of Physical Chemistry C; Vol. 122; No. 36; 20918-20922; 10.1021/acs.jpcc.8b07380
• Shin, Hyeyoung and Xiao, Hai, et el. (2018) In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni_(1-x)Fe_xOOH) catalysts for oxygen evolution reaction; Journal of the American Chemical Society; Vol. 140; No. 22; 6745-6748; 10.1021/jacs.8b02225
• Xiao, Hai and Shin, Hyeyoung, et el. (2018) Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction; Proceedings of the National Academy of Sciences of the United States of America; Vol. 115; No. 23; 5872-5877; PMCID PMC6003342; 10.1073/pnas.1722034115
• Wang, Chen and He, Qiyuan, et el. (2018) Monolayer atomic crystal molecular superlattices; Nature; Vol. 555; No. 7695; 231-236; 10.1038/nature25774
• Wang, Lu and Xiao, Hai, et el. (2018) Pb-activated Amine-assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites; Journal of the American Chemical Society; Vol. 140; No. 6; 1994-1997; 10.1021/jacs.7b12028
• Fan, Zheng and Xiao, Hai, et el. (2017) Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates; Joule; Vol. 1; No. 3; 548-562; 10.1016/j.joule.2017.08.005
• Ly, Quang and Merinov, Boris V., et el. (2017) The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges; Journal of Physical Chemistry C; Vol. 121; No. 44; 24408-24417; 10.1021/acs.jpcc.7b07405
• Cheng, Tao and Xiao, Hai, et el. (2017) Nature of the active sites for CO reduction on copper nanoparticles; suggestions for optimizing performance; Journal of the American Chemical Society; Vol. 139; No. 34; 11642-11645; 10.1021/jacs.7b03300
• Cheng, Tao and Huang, Yufeng, et el. (2017) Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles; Journal of Physical Chemistry Letters; Vol. 8; No. 14; 3317-3320; 10.1021/acs.jpclett.7b01335
• Favaro, Marco and Xiao, Hai, et el. (2017) Subsurface oxide plays a critical role in CO₂ activation by Cu(111) surfaces to form chemisorbed CO₂, the first step in reduction of CO₂; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 26; 6706-6711; PMCID PMC5495248; 10.1073/pnas.1701405114
• Xiao, Hai and Goddard, William A., et el. (2017) Cu metal embedded in oxidized matrix catalyst to promote CO₂ activation and CO dimerization for electrochemical reduction of CO₂; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 26; 6685-6688; PMCID PMC5495255; 10.1073/pnas.1702405114
• Cheng, Tao and Xiao, Hai, et el. (2017) Reaction mechanisms for the electrochemical reduction of CO_2 on the Cu(100) surface from quantum mechanics free energy calculations with explicit water
• Lipke, Mark C. and Cheng, Tao, et el. (2017) Size-Matched Radical Multivalency; Journal of the American Chemical Society; Vol. 139; No. 11; 3986-3998; 10.1021/jacs.6b09892
• Gong, Xirui and Young, Ryan M., et el. (2017) Intramolecular Energy and Electron Transfer Within a Diazaperopyrenium-Based Cyclophane; Journal of the American Chemical Society; Vol. 139; No. 11; 4107-4116; 10.1021/jacs.6b13223
• Cheng, Tao and Xiao, Hai, et el. (2017) Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 8; 1795-1800; PMCID PMC5338443; 10.1073/pnas.1612106114
• Cheng, Tao and Goddard, William A., III, et el. (2017) Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells; Physical Chemistry Chemical Physics; Vol. 19; No. 4; 2666-2673; 10.1039/c6cp08055c
• Xiao, Hai and Cheng, Tao, et el. (2017) Atomistic Mechanisms Underlying Selectivities in C_1 and C_2 Products from Electrochemical Reduction of CO on Cu(111); Journal of the American Chemical Society; Vol. 139; No. 1; 130-136; 10.1021/jacs.6b06846
• Liu, Yuanyue and Xiao, Hai, et el. (2016) Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes; Journal of the American Chemical Society; Vol. 138; No. 49; 15853-15856; 10.1021/jacs.6b10834
• Cheng, Tao and Xiao, Hai, et el. (2016) Reaction Mechanisms for the Electrochemical Reduction of CO_2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water; Journal of the American Chemical Society; Vol. 138; No. 42; 13802-13805; 10.1021/jacs.6b08534
• Cheng, Chuyang and Cheng, Tao, et el. (2016) Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes; Journal of the American Chemical Society; Vol. 138; No. 26; 8288-8300; 10.1021/jacs.6b04343
• Jiang, Shaojie and Fang, Yanan, et el. (2016) Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite; Angewandte Chemie International Edition; Vol. 55; No. 22; 6540-6544; 10.1002/anie.201601788
• Liu, Yuanyue and Xiao, Hai, et el. (2016) Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects; Nano Letters; Vol. 16; No. 5; 3335-3340; 10.1021/acs.nanolett.6b00964
• Li, Guodong and Bajaj, Saurabh, et el. (2016) p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb_3 Due to the Breakage of Sb_4-Rings; Chemistry of Materials; Vol. 28; No. 7; 2172-2179; 10.1021/acs.chemmater.6b00112
• Luo, Shi and Eisler, Carissa, et el. (2016) Suppression of surface recombination in CuInSe_2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation; Acta Materialia; Vol. 106; 171-181; 10.1016/j.actamat.2016.01.021
• Goddard, William and Cheng, Tao, et el. (2016) Detailed reaction mechanisms for oxygen-reduction and CO_2-reduction reactions at electrode surfaces
• Xiao, Hai and Cheng, Tao, et el. (2016) Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111); Journal of the American Chemical Society; Vol. 138; No. 2; 483-486; 10.1021/jacs.5b11390
• Cheng, Tao and Xiao, Hai, et el. (2016) The detailed reaction mechanisms for oxygen reduction and CO2 reduction reactions at electrode surfaces; Preprints - American Chemical Society, Division of Energy & Fuels; Vol. 61; No. 1; 304
• Cheng, Tao and Xiao, Hai, et el. (2015) Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0; Journal of Physical Chemistry Letters; Vol. 6; No. 23; 4767-4773; 10.1021/acs.jpclett.5b02247
• Xiao, Hai and Jaramillo-Botero, Andres, et el. (2015) Non-adiabatic dynamics modeling framework for materials in extreme conditions; Mechanics of Materials; Vol. 90; 243-252; 10.1016/j.mechmat.2015.02.008
• An, Qi and Liu, Wei-Guang, et el. (2014) Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics; Journal of Physical Chemistry C; Vol. 118; No. 46; 27175-27181; 10.1021/jp509582x
• Xiao, Hai and Goddard, William A., III (2014) Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se_2/CdS) solar cell interfaces and implications for improving performance; Journal of Chemical Physics; Vol. 141; No. 9; Art. No. 094701; 10.1063/1.4893985
• An, Qi and Goddard, William A., III, et el. (2014) Deformation Induced Solid−Solid Phase Transitions in Gamma Boron; Chemistry of Materials; Vol. 26; No. 14; 4289-4298; 10.1021/cm5020114
• An, Qi and Xiao, Hai, et el. (2014) Stability of NNO and NPO Nanotube Crystals; Journal of Physical Chemistry Letters; Vol. 2014; No. 5; 485-489; 10.1021/jz402682y
• Meng, Xiangying and Xiao, Hai, et el. (2013) Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations; Physical Chemistry Chemical Physics; Vol. 15; No. 24; 9531-9539; 10.1039/c3cp50330e
• Xiao, Hai and An, Qi, et el. (2013) Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions; Proceedings of the National Academy of Sciences of the United States of America; Vol. 110; No. 14; 5321-5325; PMCID PMC3619361; 10.1073/pnas.1222890110
• Theofanis, Patrick L. and Jaramillo-Botero, Andres, et el. (2012) Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon; Physical Review Letters; Vol. 108; No. 4; Art. No. 045501; 10.1103/PhysRevLett.108.045501
• Xiao, Hai and Tahir-Kheli, Jamil, et el. (2011) Accurate Band Gaps for Semiconductors from Density Functional Theory; Journal of Physical Chemistry Letters; Vol. 2; No. 3; 212-217; 10.1021/jz101565j