Publications

2024

• 74
  Title: Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures

  Author(s): L. Liu, Q. Xu, L. Cunha, et al.

  Source: J. Chem. Theory Comput., 20, 14, 6134 (2024)

  DOI: 10.1021/acs.jctc.4c00535
• 73
  Title: Unraveling Reactivity Origin of Oxygen Reduction at High-Entropy Alloy Electrocatalysts with a Computational and Data-Driven ApproachArticle link copied!

  Author(s): Y. Huang, S.-H. Wang, X. Wang, et al.

  Source: J. Phys. Chem. C, 128, 27, 11183 (2024)

  DOI: 10.1021/acs.jpcc.4c01630
• 72
  Title: JARVIS-Leaderboard: a large scale benchmark of materials design methods

  Author(s): Choudhary, K., Wines, D., Li, K. et al.

  Source: npj Comput Mater 10, 93 (2024).

  DOI: 10.1038/s41524-024-01259-w
• 71
  Title: Explainable AI for optimizing oxygen reduction on Pt monolayer core–shell catalysts

  Author(s): N. Omidvar, S.-H. Wang, Y. Huang, et al.

  Source: Electrochem. Sci. Adv. 1–12 (2024).

  DOI: 10.1002/elsa.202300028
• 70
  Title: Elucidation of site structures and CO oxidation kinetics of the Ir1/TiO2 single-atom catalyst

  Author(s): L. Liu, C. Thompson, T. Mou, et al.

  Source: Chem Catalysis, 2024, 100900

  DOI: 10.1016/j.checat.2024.100900
• 69
  Title: Advancing oxygen evolution electrocatalysis with human-machine intelligence

  Author(s): L. Liu, S. Wang, C. Ling, and H. Xin

  Source: Chem Catalysis, 4, 100868 (2024)

  DOI: 10.1016/j.checat.2023.100868
• 68
  Title: Toward a stable and active catalyst for proton-exchange membrane water electrolysis

  Author(s): S. Wang, L. Liu, H. Xin, and C. Ling

  Source: Chem Catalysis, 4, 100869, (2024)

  DOI: 10.1016/j.checat.2023.100869

2023

• 67
  Title: Engineering bimetallic interfaces and revealing the mechanism for carbon dioxide electroreduction to C 3+ liquid chemicals

  Author(s): Y. Xu, M. B. Ross, H. Xin, and F Che*

  Source: Cell Reports Physical Science 4, 101718, 2023

  DOI: 10.1016/j.xcrp.2023.101718
• 66
  Title: Recent Advances and Fundamental Challenges in Computational Modeling of Electrocatalytic Ammonia Oxidation

  Author(s): R. Perez, Y. Huang, H. S. Pillai, and H. Xin*

  Source: ACS EST Engg. 2023

  DOI: 10.1021/acsestengg.3c00415
• 65
  Title: Interpretable Machine Learning for Catalytic Materials Design toward Sustainability

  Author(s): H. Xin*, T. Mou, H. S. Pillai, S.-H. Wang, and Y. Huang

  Source: Acc. Mater. Res. 2023

  DOI: 10.1021/accountsmr.3c00131
• 64
  Title: Selective oxidation and nickel enrichment hinders the repassivation kinetics of multi-principal element alloy surfaces

  Author(s): J. Chen, Z. Zhang, E. Hershkovitz, J. Poplawsky, et al.,

  Source: Acta Mater., 263, 119490 (2024)

  DOI: 10.1016/j.actamat.2023.119490
• 63
  Title: Elucidating the role of Fe-Mo interactions in the metal oxide precursors for Fe promoted Mo/ZSM-5 catalysts in non-oxidative methane dehydroaromatization

  Author(s): S. Hossain, G. Dhillon, L. Liu, et al.

  Source: Chem. Eng. J., 475, 2023, 146096

  DOI: 10.1016/j.cej.2023.146096
• 62
  Title: Atomic Layers of B2 CuPd on Cu Nanocubes as Catalysts for Selective Hydrogenation

  Author(s): Q. Gao, Z. Yan, W. Zhang, et al.

  Source: J. Am. Chem. Soc. 2023, 145, 36, 19961–19968

  DOI: 10.1021/jacs.3c06514
• 61
  Title: Bayesian-optimization-assisted discovery of stereoselective aluminum complexes for ring-opening polymerization of racemic lactide

  Author(s): Wang, X., Huang, Y., Xie, X. et al.

  Source: Nat Commun 14, 3647 (2023)

  DOI: 10.1038/s41467-023-39405-5
• 60
  Title: CO Oxidation on Ir1/TiO2: Resolving Ligand Dynamics and Elementary Reaction Steps

  Author(s): Coogan B. Thompson, Liping Liu, et al.

  Source: ACS Catal. 2023, 13, 12, 7802–7811

  DOI: 10.1021/acscatal.3c01433
• 59
  Title: Synthesis of core/shell nanocrystals with ordered intermetallic single-atom alloy layers for nitrate electroreduction to ammonia

  Author(s): Gao, Q., Yao, B., Pillai, H.S. et al.

  Source: Nat. Synth (2023)

  DOI: 10.1038/s44160-023-00258-x
• 58
  Title: Bridging the complexity gap in computational heterogeneous catalysis with machine learning

  Author(s): Mou, T., Pillai, H.S., Wang, S. et al.

  Source: Nat Catal 6, 122–136 (2023)

  DOI: 10.1038/s41929-023-00911-w
• 57
  Title: Interpretable design of Ir-free trimetallic electrocatalysts for ammonia oxidation with graph neural networks

  Author(s): Pillai, H.S., Li, Y., Wang, SH. et al.

  Source: Nat Commun 14, 950 (2023)

  DOI: 10.1038/s41467-023-36746-z

2022

• 56
  Title: Identification of Active Sites for Ammonia Electrosynthesis on Ruthenium

  Author(s): L. Hu, H. S. Pillai, C. Feit, K. Shi, et al.

  Source: ACS Energy Lett. 2022, 7, 12, 4290–4298

  DOI: 10.1021/acsenergylett.2c02175
• 55
  Title: Pt Atomic Single-Layer Catalyst Embedded in Defect-Enriched Ceria for Efficient CO Oxidation

  Author(s): S. Xie, L. Liu, Y. Lu, C. Wang, et al.

  Source: J. Am. Chem. Soc., 2022

  DOI: 10.1021/jacs.2c08902
• 54
  Title: Catalyst design with machine learning

  Author(s): H. Xin

  Source: (News & Views) Nature Energy (2022)

  DOI: 10.1038/s41560-022-01112-8
• 53
  Title: Breaking adsorption-energy scaling limitations of electrocatalytic nitrate reduction on intermetallic CuPd nanocubes by machine-learned insights

  Author(s): Qiang Gao, Hemanth S. Pillai, et al.

  Source: Nat Commun 13, 2338 (2022)

  DOI: 10.1038/s41467-022-29926-w
• 52
  Title: Machine learning of lateral adsorbate interactions in surface reaction kinetics

  Author(s): Tianyou Mou, Xue Han, Huiyuan Zhu, and Hongliang Xin

  Source: Current Opinion in Chemical Engineering, 36, 2022, 100825

  DOI: 10.1016/j.coche.2022.100825
• 51
  Title: CO oxidation on MgAl2O4 supported Irn: activation of lattice oxygen in the subnanometer regime and emergence ...

  Author(s): Yubing Lu, Coogan Thompson, et al.

  Source: J. Mater. Chem. A, 2022, 10, 4266-4278

  DOI: 10.1039/D1TA09740G
• 50
  Title: Heterostructured Bi–Cu2S nanocrystals for efficient CO2 electroreduction to formate

  Author(s): Xue Han, Tianyou Mou, et al.

  Source: Nanoscale Horiz., 2022

  DOI: 10.1039/D1NH00661D

2021

• 49
  Title: Interpretable Machine Learning of Chemical Bonding at Solid Surfaces

  Author(s): N. Omidvar, H. S. Pillai, S-H Wang et al.

  Source: J. Phys. Chem. Lett. 2021, 12, 11476–11487

  DOI: 10.1021/acs.jpclett.1c03291
• 48
  Title: Algorithm-derived feature representations for explainable AI in catalysis

  Author(s): N. Omidvar and H. Xin

  Source: Trends in Chemistry, 2021

  DOI: 10.1016/j.trechm.2021.10.001
• 47
  Title: Infusing theory into deep learning for interpretable reactivity prediction

  Author(s): Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wang, et al.

  Source: Nat Commun 12, 5288 (2021)

  DOI: 10.1038/s41467-021-25639-8
• 46
  Title: Catalytic CO Oxidation on MgAl2O4-Supported Iridium Single Atoms: Ligand Configuration and Site Geometry

  Author(s): J. Wang, Y. Lu, L. Liu, L. Yu, C. Yang, M. Delferro, et al.

  Source: J. Phys. Chem. C 2021

  DOI: 10.1021/acs.jpcc.1c02287
• 45
  Title: High-performance ammonia oxidation catalysts for anion-exchange membrane direct ammonia fuel cells

  Author(s): Y. Li, H. S. Pillai, T. Wang, S. Hwang, et al.

  Source: Energy Environ. Sci., 2021

  DOI: 10.1039/D0EE03351K
• 44
  Title: Ultrahigh tribocorrosion resistance of metals enabled by nano-layering

  Author(s): Wenbo Wang, Kaiwen Wang, Zhengyu Zhang, et al.

  Source: Acta Materialia, 206, 116609, 2021

  DOI: 10.1016/j.actamat.2020.116609

2020

• 43
  Title: Bayesian learning of chemisorption for bridging the complexity of electronic descriptors

  Author(s): Siwen Wang, Hemanth Somarajan Pillai, and Hongliang Xin*

  Source: Nat. Commun, 11, 6132 (2020)

  DOI: 10.1038/s41467-020-19524-z
• 42
  Title: Nanoporous V-Doped Ni5P4 Microsphere: A Highly Efficient Electrocatalyst for Hydrogen Evolution Reaction at All pH

  Author(s): Yuan Rao, Siwen Wang, Ruya Zhang, et al.

  Source: ACS Appl. Mater. Interfaces 2020, 12, 33, 37092–37099

  DOI: 10.1021/acsami.0c08202
• 41
  Title: Monodisperse PdSn/SnOx core/shell nanoparticles with superior electrocatalytic ethanol oxidation performance

  Author(s): Qiang Gao, Tianyou Mou, Shikai Liu, et al.

  Source: J. Mater. Chem. A, 2020, Advance Article

  DOI: 10.1039/D0TA08693B
• 40
  Title: An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts

  Author(s): Zheng Li, Luke E. K. Achenie, and Hongliang Xin

  Source: ACS Catal. 2020, 10, 7, 4377-4384

  DOI: 10.1021/acscatal.9b05248
• 39
  Title: Ternary PtIrNi Catalysts for Efficient Electrochemical Ammonia Oxidation

  Author(s): Yi Li, Xing Li, Hemanth Pillai, et al.

  Source: ACS Catal. 2020, 10, 7, 3945-3957

  DOI: 10.1021/acscatal.9b04670

2019

• 38
  Title: Reactive Metal–Biopolymer Interactions for Semihydrogenation of Acetylene

  Author(s): Qingqing Guan, Chenghuan Yang, Siwen Wang, et al.

  Source: ACS Catal. 2019, 9, 12, 11146-11152

  DOI: 10.1021/acscatal.9b04042
• 37
  Title: Elucidation of key factors in nickel-diphosphines catalyzed isomerization of 2-methyl-3-butenenitrile

  Author(s): Kaikai Liu, Hongliang Xin, and Minghan Han

  Source: Journal of Catalysis 377 (2019) 13–19

  DOI: 10.1016/j.jcat.2019.07.016
• 36
  Title: In Situ Formed Pt3Ti Nanoparticles on a Two-Dimensional Transition Metal Carbide (MXene) Used as Efficient Catalysts for Hydrogen Evolution Reactions

  Author(s): Zhe Li, Zhiyuan Qi, Siwen Wang, et al.

  Source: Nano Lett. 2019, 19, 8, 5102-5108

  DOI: 10.1021/acs.nanolett.9b01381
• 35
  Title: New Insights into Electrochemical Ammonia Oxidation on Pt(100) from First Principles

  Author(s): Hemanth Pillai, Hongliang Xin

  Source: Ind. Eng. Chem. Res., 2019, 58, 25, 10819

  DOI: 10.1021/acs.iecr.9b01471
• 34
  Title: Predicting Catalytic Activity of High-Entropy Alloys for Electrocatalysis

  Author(s): Siwen Wang, Hongliang Xin

  Source: (invited) Chem 5, 502–504 (2019)

  DOI: 10.1016/j.chempr.2019.02.015

2018

• 33
  Title: Identification of the Active Complex for CO Oxidation over Single-Atom Ir-on-MgAl2O4 Catalysts

  Author(s): Y. Lu, J. Wang, L. Yu, et al.

  Source: Nat. Catal. (2018)

  DOI: 10.1038/s41929-018-0192-4
• 32
  Title: Two-dimensional transition metal carbides as supports for tuning the chemistry of catalytic nanoparticles

  Author(s): Zhe Li, Liang Yu, Cory Milligan, et al.

  Source: Nat. Commun., 5, 5258 (2018)

  DOI: 10.1038/s41467-018-07502-5.
• 31
  Title: Toward artificial intelligence in catalysis

  Author(s): Zheng Li, Siwen Wang, and Hongliang Xin*

  Source: Nat. Catal., News & Views, 1, 641–642 (2018)

  DOI: 10.1038/s41929-018-0150-1
• 30
  Title: Overcoming Site Heterogeneity In Search of Metal Nanocatalysts

  Author(s): Wang, Siwen; Omidvar, Noushin; Marx, Emily; Xin, Hongliang*

  Source: ACS Combinatorial Science (Accepted)

  DOI: 10.1021/acscombsci.8b00070
• 29
  Title: Machine Learning Energy Gaps of Porphyrins with Molecular Graph Representations

  Author(s): Li, Z., Omidvar, N., Chin, W. S., Robb, E., Morris, A., Achenie, L., and H. Xin*

  Source: J. Phys. Chem. A, 2018, 122, 18, 4571-4578

  DOI: doi:10.1021/acs.jpca.8b02842
• 28
  Title: Ambient ammonia synthesis via palladium-catalyzed electrohydrogenation of dinitrogen at low overpotential

  Author(s): Jun Wang, L. Yu, B. Hu, G. Chen, H. Xin*, and X. Feng*

  Source: Nat. Commun., 9, 1795 (2018)

  DOI: doi:10.1038/s41467-018-04213-9
• 27
  Title: Coordination Numbers for Unraveling Intrinsic Size Effects in Gold-catalyzed CO Oxidation

  Author(s): Siwen Wang, Noushin Omidvar, Emily Marx, and Hongliang Xin*

  Source: Phys. Chem. Chem. Phys., 2018, 20, 6055-6059

  DOI: 10.1039/C8CP00102B

2017

• 26
  Title: Real-Time Elucidation of Catalytic Pathways in CO Hydrogenation on Ru

  Author(s): J. LaRue, O. Krejčí, L. Yu, et al.

  Source: J. Phys. Chem. Lett., 2017, 8 (16), pp 3820–3825

  DOI: 10.1021/acs.jpclett.7b01549
• 25
  Title: High-Throughput Screening of Bimetallic Catalysts Enabled by Machine Learning

  Author(s): Zheng Li, Siwen Wang, Wei Shan Chin, and Hongliang Xin*

  Source: J. Mater. Chem. A, 2017, 5, 24131-24138

  DOI: 10.1039/C7TA01812F
• 24
  Title: Insights into Electrochemical CO2 Reduction on Tin Oxides from First-principles Calculations

  Author(s): Siwen Wang, Jiamin Wang, and Hongliang Xin*

  Source: Green Energy & Environment, 2017, 2, 2, 168-171

  DOI: 10.1016/j.gee.2017.02.005
• 23
  Title: Ag–Sn Bimetallic Catalyst with a Core–Shell Structure for CO2 Reduction

  Author(s): Wesley Luc, Charles Collins, Siwen Wang, et al.

  Source: J. Am. Chem. Soc., 2017, 139 (5), pp 1885–1893

  DOI: 10.1021/jacs.6b10435
• 22
  Title: Orbitalwise Coordination Number for Predicting Adsorption Properties of Metal Nanocatalysts

  Author(s): Xianfeng Ma and Hongliang Xin

  Source: Phys. Rev. Lett. 118, 036101

  DOI: 10.1103/PhysRevLett.118.036101

2016

• 21
  Title: Chemical Bond Activation Observed with an X-ray Laser

  Author(s): Martin Beye, Henrik Öberg, Hongliang Xin, et al.

  Source: J. Phys. Chem. Lett., 2016, 7, pp 3647–3651

  DOI: 10.1021/acs.jpclett.6b01543
• 20
  Title: Analyzing relationships between surface perturbations and local chemical reactivity of metal sites: Alkali promotion of O2 dissociation on Ag(111)

  Author(s): Hongliang Xin, and Suljo Linic

  Source: J. Chem. Phys. 144, 234704 (2016)

  DOI: 10.1063/1.4953906
• 19
  Title: Feature Engineering of Machine-Learning Chemisorption Models for Catalyst Design

  Author(s): Zheng Li, Xianfeng Ma, and Hongliang Xin

  Source: Catalysis Today, 280, 232–238 (2017)

  DOI: 10.1016/j.cattod.2016.04.013

2015

• 18
  Title: Engineering Complex, Layered Metal Oxides: High-Performance Nickelate Oxide Nanostructures for Oxygen Exchange and Reduction

  Author(s): Xianfeng Ma, Juliana S. A. Carneiro, Xiang-Kui Gu, et al.

  Source: ACS Catal., 2015, 5 (7), pp 4013–4019

  DOI: 10.1021/acscatal.5b00756
• 17
  Title: Machine-learning-augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening

  Author(s): Xianfeng Ma, Zheng Li, Luke Achenie, and Hongliang Xin

  Source: J. Phys. Chem. Lett. 6, 3528 ( 2015)

  DOI: 10.1021/acs.jpclett.5b01660
• 16
  Title: Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics Probed by Ultrafast X-ray Spectroscopy and Ab Initio Simulations

  Author(s): H. Xin, J. LaRue, H. Öberg, et al.

  Source: Phys. Rev. Lett. 114, 156101 (2015)

  DOI: 10.1103/PhysRevLett.114.156101
• 15
  Title: Probing the Transition State Region in Catalytic CO Oxidation on Ru

  Author(s): H. Öström, H. Öberg, H. Xin, et al.

  Source: Science, 1261747 (2015)

  DOI: 10.1126/science.1261747

2014

• 14
  Title: Controlling Catalytic Selectivity on Metal Nanoparticles by Direct Photoexcitation of Adsorbate–Metal Bonds

  Author(s): M. J. Kale, T. Avanesian, H. Xin, J. Yan, and P. Christopher

  Source: Nano Lett. 14, 5405–5412 (2014)

  DOI: 10.1021/nl502571b
• 13
  Title: Effects of d-band Shape on the Surface Reactivity of Transition-Metal Alloys

  Author(s): H. Xin, A. Vojvodic, J. Voss, J. K. Nørskov, and F. Abild-Pedersen

  Source: Phys. Rev. B. 89, 115114 (2014)

  DOI: 10.1103/PhysRevB.89.115114

2013

• 12
  Title: Identifying Optimal Active Sites for Heterogeneous Catalysis by Metal Alloys based on Molecular Descriptors and Electronic Structure Engineering

  Author(s): A. Holewinski, H. Xin, E. Nikolla, and S. Linic

  Source: Curr. Opin. Chem. Eng. 2, 312–319 (2013)

  DOI: 10.1016/j.coche.2013.04.006
• 11
  Title: Catalytic and Photocatalytic Transformations on Metal Nanoparticles with Targeted Geometric and Plasmonic Properties

  Author(s): S. Linic, P. Christopher, H. Xin, and A. Marimuthu

  Source: Acc. Chem. Res. 46, 1890–1899 (2013)

  DOI: 10.1021/ar3002393

2012

• 10
  Title: Singular Characteristics and Unique Chemical Bond Activation Mechanisms of Photocatalytic Reactions on Plasmonic Nanostructures

  Author(s): P. Christopher, H. Xin, A. Marimuthu, and S. Linic

  Source: Nat Mater. 11, 1044–1050 (2012)

  DOI: 10.1038/nmat3454
• 9
  Title: Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties

  Author(s): H. Xin, A. Holewinski, N. Schweitzer, E. Nikolla, and S. Linic

  Source: Top Catal. 55, 376–390 (2012)

  DOI: 10.1021/cs200462f
• 8
  Title: Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction

  Author(s): H. Xin, A. Holewinski, and S. Linic

  Source: ACS Catal. 2, 12–16 (2012)

  DOI: 10.1007/s11244-012-9794-2

2011

• 7
  Title: Visible-light-enhanced Catalytic Oxidation Reactions on Plasmonic Silver Nanostructures

  Author(s): P. Christopher, H. Xin, and S. Linic

  Source: Nat Chem. 3, 467–472 (2011)

  DOI: 10.1038/nchem.1032

2010

• 6
  Title: Developing Relationships between the Local Chemical Reactivity of Alloy Catalysts and Physical Characteristics of Constituent Metal Elements

  Author(s): H. Xin, N. Schweitzer, E. Nikolla, and S. Linic

  Source: J. Chem. Phys. 132, 111101–111101–4 (2010)

  DOI: 10.1063/1.3336015
• 5
  Title: Communications: Exceptions to the d-band Model of Chemisorption on Metal Surfaces: The Dominant Role of Repulsion between Adsorbate States and Metal d-states

  Author(s): H. Xin, and S. Linic

  Source: J. Chem. Phys. 132, 221101–221101–4 (2010)

  DOI: 10.1063/1.3437609
• 4
  Title: Establishing Relationships Between the Geometric Structure and Chemical Reactivity of Alloy Catalysts Based on Their Measured Electronic Structure

  Author(s): N. Schweitzer, H. Xin, E. Nikolla, J. T. Miller, and S. Linic

  Source: Top Catal. 53, 348–356 (2010)

  DOI: 10.1007/s11244-010-9448-1

2008

• 3
  Title: Studies on IR spectroscopy and quantum chemical calculation of chloroaluminate ionic liquids acidity

  Author(s): Q. Wu, M.H. Han, H. Xin, et al.

  Source: Guang pu xue yu Guang pu fen xi

  DOI: NA

2007

• 2
  Title: Studies on acidity of chloroaluminate ionic liquids and its catalytic performance for alkylation of benzene with long-chain alkenes

  Author(s): Wu Q, Dong BQ, Han MH, et al.

  Source: Guang pu xue yu Guang pu fen xi

  DOI: NA

2005

• 1
  Title: Alkylation of Benzene with 1-dodecene in Ionic Liquids [Rmim]+Al2Cl6X− (R = butyl, octyl and dodecyl; X = chlorine, bromine and iodine)

  Author(s): H. Xin, Q. Wu, M. Han, D. Wang, and Y. Jin

  Source: Applied Catalysis A: General. 292, 354–361 (2005)

  DOI: 10.1016/j.apcata.2005.06.012