Xiao, Hai

Combined from CaltechAUTHORS

Wang, Zeyu and Goddard, William A., III, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (2018) Monolayer atomic crystal molecular superlattices; Nature; Vol. 555; No. 7695; 231-236; 10.1038/nature25774
Wang, Lu and Xiao, Hai, el al. (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, el al. (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., el al. (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, el al. (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, el al. (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, el al. (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., el al. (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, el al. (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, el al. (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., el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (2016) Detailed reaction mechanisms for oxygen-reduction and CO_2-reduction reactions at electrode surfaces
Xiao, Hai and Cheng, Tao, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (2011) Accurate Band Gaps for Semiconductors from Density Functional Theory; Journal of Physical Chemistry Letters; Vol. 2; No. 3; 212-217; 10.1021/jz101565j