43.

Computational quantum chemistry of metal–organic frameworks

Indrani Choudhuri, Jingyun Ye,* and Donald G. Truhlar*

Chem. Phys. Rev., 2023, 4, 031304.

DOI: 10.1063/5.0153656

As our paper was selected as a Scilight article as a showcase of the most interesting research across the physical sciences published in AIP Publishing Journals. Check the article and interview via the link:Scilight 2023, 321101 (2023)

42.

Metal/metal-oxide interface catalysed thermal and electrochemical CO2 conversion: a perspective from DFT-based studies

Jingyun Ye,* and Qingfeng Ge*

Chem. Commun., 2023, 59, 8488-8503.

DOI: 10.1039/D3CC01733H

As our paper was highly regarded by the reviewers and was invited to submit a cover of the issue in Chemical Communication. Check the cover via the link:10.1039/D3CC90227G

41.

Understanding the Reactivity, Selectivity, and Deactivation of Frustrated Lewis Pairs for Semihydrogenation of Acetylene

Jingyun Ye,* and Megan McEwen

J. Phys. Chem. C., 2022,126, 44, 18605–18616.

DOI: 10.1021/acs.jpcc.2c05912

40.

Enhanced Crystallinity of Covalent Organic Frameworks Formed Under Physical Confinement by Exfoliated Graphene

Joshua S. Roys, Jennifer M. O’Brien, Nicholas D. Stucchi, Gaurav Raj, Adam D. Hill,* Jingyun Ye,* and Ryan D. Brown*

Small, 2022,2204152.

DOI: 10.1002/smll.202204152

39.

Nanoelectrochemistry Reveals Selective Interactions of Perfluoroalkyl Substances (PFASs) with Silver Nanoparticles

Reem Khan, Daniel Andreescu, Mohamed H. Hassan, Jingyun Ye, Silvana Andreescu*

Angewandte Chemie, 2022,e202209164.

DOI: 10.1002/anie.202209164

Front Cover

38.

Effect of Missing-Linker Defects on CO2 Hydrogenation to Methanol by Cu Nanoparticles in UiO-66

Jingyun Ye*, Matthew Neurock, Donald Truhlar*

J. Phys. Chem. C., 2022,126, 31, 13157–13167.

DOI: 10.1021/acs.jpcc.2c03145

37.

A Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces

Jingyun Ye*, Donald Truhlar*

J. Am. Chem. Soc., 2022,144, 28, 12850–12860.

DOI: 10.1021/jacs.2c04333

36.

Advances in Studies of Structural Effect of the Supported Ni Catalyst for CO2 Hydrogenation: from Nanoparticle to Single Atom Catalyst

Zhitao Zhang, Chenyang Shen, Kaihang Sun, Xinyu Jia, Jingyun Ye,* Chang-jun Liu*.

J. Mater. Chem. A, 2022, 10, 5792-5812.

DOI: 10.1039/D1TA09914K

35.

Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol

Yifeng Zhu, Jian Zheng, Jingyun Ye, Yanran Cui, Katherine Koh, Libor Kovarik, Donald M. Camaioni, John Fulton, Donald G. Truhlar, Matthew Neurock, Christopher J. Cramer, Oliver Y. Gutiérrez*, Johannes A. Lercher*.

Nat. Commun. 2020, 11: 5849.

DOI: 10.1038/s41467-020-19438-w

34.

Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni

Lifang Chen, Jingyun Ye, Yusen Yang, Pan Yin, Haisong Feng, Chunyuan Chen, Xin Zhang*, Min Wei*, Donald G Truhlar*.

ACS. Catal. 2020, 10, 13, 7240–7249.

DOI: 10.1021/acscatal.0c01441

33.

Cobalt-Group 13 Complexes Catalyze CO2 Hydrogenation Via a Co(-I)/Co(I) Redox Cycle

Matthew V. Vollmer, Jingyun Ye, John C. Linehan, Brendan J. Graziano, Andrew Preston, Eric S. Wiedner, Connie C. Lu*.

ACS. Catal. 2019, 10, 4, 2459-2470. (co-first author)

DOI: 10.1021/acscatal.9b03534

32.

Mechanistic Study on the Origin of the Trans Selectivity in Alkyne Semihydrogenation by a Heterobimetallic Rhodium–Gallium Catalyst in a Metal–Organic Framework

Sai Puneet Desai, Jingyun Ye, Timur Islamoglu, Omar K. Farha, Connie C. Lu*.

Organometallics 2019, 38, 3466-3473.

DOI: 10.1021/acs.organomet.9b00331

31.

Thermodynamic and kinetic studies of H2 and N2 binding to bimetallic nickel-group 13 complexes and neutron structure of a Ni(η2-H2) adduct

Ryan C. Cammarota, Jing Xie, Samantha A. Burgess, Matthew V. Vollmer, Konstantinos D. Vogiatzis, Jingyun Ye, John C. Linehan, Aaron M. Appel, Christina Hoffmann, Xiaoping Wang, Victor G. Young Jr. and Connie C. Lu*.

Chem. Sci. 2019, 10, 7029-7042.

DOI: 10.1039/C9SC02018G

30.

Selective Methane Oxidation to Methanol on Cu-oxo Dimers Stabilized by Zirconia Nodes of NU-1000 Metal–Organic Framework

Jian Zheng, Jingyun Ye, Manuel Ortuño, John Fulton, Oliver Gutiérrez, Donald Camaioni, Kishan Motkuri Radha, Zhanyong Li, Thomas Webber, Layla Mehdi B., Nigel Browning, Lee Penn R., Omar Farha, Joseph Hupp, Donald Truhlar, Christopher Cramer, Johannes Lercher*.

J. Am. Chem. Soc. 2019, 141, 9292-9304. (co-first author)

DOI: 10.1021/jacs.9b02902

29.

Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid Functionalized Metal–Organic Frameworks

Ken-ichi Otake, Jingyun Ye, Mukunda Mandal, Timur Islamoglu, Cassandra Buru, Joseph Hupp, Massimiliano Delferro, Donald Truhlar, Christopher Cramer, Omar Farha*.

ACS Catal. 2019, 9, 6, 5383-5390.

DOI: 10.1021/acscatal.9b01043

28.

Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal-Organic Framework

Jingyun Ye, Christopher J. Cramer*, Donald G. Truhlar*.

J. Phys. Chem. C. 2018, 122, 26987–26997.

DOI: 10.1021/acs.jpcc.8b09178

27.

Well-Defined Rh-Ga Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semi-Hydrogenation to E-Alkenes

Sai Puneet Desai, Jingyun Ye, Jian Zheng, Magali Ferrandon, Thomas E. Weber, Anna E. Platero-Prats, Jiaxin Duan, Paula Garcia Holley, Donald Camaioni, Karena W. Chapman, Massimiliano Delferro, Omar K. Farha, John L. Fulton, Laura Gagliardi, Johannes A. Lercher, R. Lee Penn, Andreas Stein and Connie C. Lu*.

J. Am. Chem. Soc. 2018, 140, 15309–15318.

DOI: 10.1021/jacs.8b08550

26.

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

Jian Liu, Jingyun Ye, Zhanyong Li, Kenichi Otake, Yijun Liao, Aaron W. Peters, Hyunho Noh, Donald G. Truhlar, Laura Gagliardi, Christopher J. Cramer, Omar K. Farha*, Joseph T. Hupp*.

J. Am. Chem. Soc. 2018, 140, 11174–11178. (co-first author)

DOI: 10.1021/jacs.8b06006

25.

Rationalizing the Reactivity of Bimetallic Molecular Catalyst for CO2 Hydrogenation

Jingyun Ye*, Ryan C. Cammarota, Jing Xie, Matthew V. Vollmer, Donald G. Truhlar, Christopher J. Cramer, Connie C. Lu*, Laura Gagaliardi.

ACS. Catal. 2018, 8, 4955–4968.

DOI: 10.1021/acscatal.8b00803

24.

Computational Screening of MOF Supported Transition Metal Catalysts for Ethylene Dimerization

Jingyun Ye*, Laura Gagliardi, Christopher J. Cramer, Donald G. Truhlar*.

J. Catal. 2018, 360, 160–167.

DOI: 10.1016/j.jcat.2017.12.007

23.

The Effect of Topology in Lewis Pair Functionalized Metal Organic Frameworks on CO2 Adsorption and Hydrogenation

Jingyun Ye,* Lin Li, and J. Karl Johnson*.

Catal. Sci. Technol. 2018, 8, 4609–4617. (front cover)

DOI: 10.1039/C8CY01018H

Front Cover

22.

A bimetallic nickel-gallium complex catalyses CO2 hydrogenation via the intermediacy of an anionic d10 nickel-hydride

Ryan C. Cammarota, Matthew V. Vollmer, Jing Xie, Jingyun Ye, John C. Linehan, Samantha A. Burgess, Aaron M. Appel, Laura Gagliardi, and Connie C. Lu*.

J. Am. Chem. Soc. 2017, 139, 14244–14250.

DOI: 10.1021/jacs.7b07911

21.

Single Ni Atoms and Ni4 Clusters Have Similar Catalytic Activity for Ethylene Dimerization

Jingyun Ye*, Laura Gagliardi, Christopher J. Cramer, Donald G. Truhlar.

J. Catal. 2017, 354, 278–286.

DOI: 10.1016/j.jcat.2017.08.011

20.

Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires

Ana E. Platero-Prats, Aaron B. League, Varinia Bernales, Jingyun Ye, Leighanne C. Gallington, Aleksei Vjunov, Neil M Schweitzer, Zhanyong Li, Jian Zheng, B. Layla Mehdi, Andrew J. Stevens, Alice Dohnalkova, Mahalingam Balasubramanian, Omar K. Farha, Joseph T. Hupp, Nigel D. Browning, John L. Fulton, Donald M. Camaioni, Johannes A. Lercher, Donald G. Truhlar, Laura Gagliardi, Christopher J. Cramer, Karena W. Chapman*.

J. Am. Chem. Soc. 2017, 139, 10410-10418.

DOI: 10.1021/jacs.7b04997

19.

CO2 hydrogenation to methanol over Pd/In2O3: effects of Pd and oxygen vacancy

Ning Rui, Zongyuan Wang, Kaihang Sun, Jingyun Ye, Qingfeng Ge, Chang-jun Liu*.

Appl. Catal. B. 2017, 218, 488-497.

DOI: 10.1016/j.apcatb.2017.06.069

18.

CO2 Activation on Cu-based Zr-Decorated Nanoparticles

Natalie Austin, Jingyun Ye, Giannis Mpourmpakis*.

Catal. Sci. Technol. 2017, 7, 2245–2251.

DOI: 10.1039/C6CY02628A

17.

Screening the Activity of Lewis Pairs for Hydrogenation of CO2

Jingyun Ye*, Benjamin Y. Yeh, Ronald A. Reynolds, J. Karl Johnson*.

Mol. Simul. 2017, 43, 821–827.

DOI: 10.1080/08927022.2017.1295457

16.

Surface Chemical Properties of Mo2C, W2C, Mo2N and W2N Probed with CO, CO2and O2 Adsorption: A DFT Analysis

Jingyun Ye,Tianyu Zhang, Lingyun Xu, Shuxia Yin, Krishanthi Weerasinghe, Pamela Ubaldo, Ping He and Qingfeng Ge*.

J. electrochem. 2017, 23(4), 371-380.

DOI: 10.13208/j.electrochem.170141

15.

Catalytic Hydrogenation of CO2 to Methanol in a Lewis Pair Functionalized MOF

Jingyun Ye, J. Karl Johnson*.

Catal. Sci. Technol. 2016, 6, 8392-8405. (front cover)

DOI: 10.1039/C6CY01245K

Front Cover

14.

Screening Lewis Pair Moieties for Catalytic Hydrogenation of CO2 in Functionalized UiO-66

Jingyun Ye, J. Karl Johnson*.

ACS. Catal. 2015, 5, 6219–6229.

DOI: 10.1021/acscatal.5b01191

13.

Design of Frustrated Lewis Pair Functionalized Metal Organic Frameworks for CO2 Hydrogenation

Jingyun Ye, J. Karl Johnson*.

ACS. Catal. 2015, 5, 2921–2928.

DOI: 10.1021/acscatal.5b00396

12.

Hydrogenation of CO2 to methanol over In2O3 Catalyst

Kaihang Sun, Zhigang Fan, Jingyun Ye, Jinmao Yan, Qingfeng Ge, Yanan Li, Weimin Yang and Chang-jun Liu*.

J. CO2 Util. 2015, 12, 1-6.

DOI: 10.1016/j.jcou.2015.09.002

11.

Effect of PdIn Bimetallic Particles in CO2 Reduction on Pd-In/SiO2 Catalyst

Jingyun Ye, Qingfeng Ge, Chang-jun Liu*.

Chem. Eng. Sci. 2015, 135, 193-201.

DOI: 10.1016/j.ces.2015.04.034

10.

In2O3 as a promising catalyst for CO2 utilization: A case study with reverse water gas shift over In2O3

Qidi Sun, Jingyun Ye, Chang-jun Liu*.

Greenhouse Gas Sci. and Technol. 2014, 4, 140-144.

DOI: 10.1002/ghg.1401

9.

Methanol Synthesis from CO2 hydrogenation on Pd4 cluster supported In2O3 (110) Surface: A DFT Study

Jingyun Ye, Changjun Liu, Donghai Mei, Qingfeng Ge*.

J. Catal. 2014, 317, 44–53.

DOI: 10.1016/j.jcat.2014.06.002

8.

Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3 (110): A DFT Study

Jingyun Ye, Changjun Liu, Donghai Mei, Qingfeng Ge*.

ACS Catal. 2013, 3, 1296-1306.

DOI: 10.1021/cs400132a

7.

Imaging Reactions of Acetone with Oxygen Adatoms on Partially Oxidized TiO2 (110)

Yaobiao Xia, Jingyun Ye, Patrick Murray, Amir M Ali, Qingfeng Ge, Zhenrong Zhang*.

Phys. Chem. Chem. Phys. 2013, 15, 13897-13901.

DOI: 10.1039/C3CP51695D

6.

Acetone-Assisted Oxygen Vacancy Diffusion on TiO2 (110)

Yaobiao Xia, Bo Zhang, Jingyun Ye, Qingfeng Ge, Zhenrong Zhang*.

J. Phys. Chem. Lett. 2012, 3, 2970-2974.

DOI: 10.1021/jz301293y

5.

DFT Study of CO2 Adsorption and Hydrogenation on the In2O3 Surface

Jingyun Ye, Chang-jun Liu, Qingfeng Ge*.

J. Phys. Chem. C 2012, 116, 7817-7825.

DOI: 10.1021/jp3004773

4.

A DFT Study of Methanol Dehydrogenation on the PdIn (110) Surface

Jingyun Ye, Chang-jun Liu, Qingfeng Ge*.

Phys. Chem. Chem. Phys. 2012, 14, 16660-16667.

DOI: 10.1039/C2CP42183F

3.

Tunability of Band Gaps in Metal-Organic Frameworks

Chi-Kai Lin, Dan Zhao, Le Meng, Jingyun Ye, Shengwen Yuan, Tao Xu, Qingfeng Ge, Shengqian Ma, Di-Jia Liu*.

Inorg. Chem. 2012, 51, 9039-9044.

DOI: 10.1021/ic301189m

2.

Progresses in the Preparation of Coke Resistant Ni-based Catalyst for Steam and CO2 Reforming of Methane

Chang-jun Liu*, Jingyun Ye, Jiaojun Jiang, Dr. Yunxiang Pan.

ChemCatChem 2011, 51, 9039-9044.(review)

DOI: 10.1002/cctc.201000358

1.

Cu3(BTC)2: CO oxidation over MOF based catalysts

Jing-yun Ye, Chang-jun Liu*.

Chem. Commun. 2011, 47, 2167-2169.

DOI: 10.1039/C0CC04944A