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1

Mechanistic investigation of propylene epoxidation with H 2 O 2 over TS-1: Active site formation, intermediate identification, and oxygen transfer pathway

Nie, Xiaowa, Ji, Xiaojing, Chen, Yonggang, Guo, Xinwen, Song, Chunshan

Journal:

Molecular Catalysis

Year:

2017

Language:

english

File:

PDF, 3.63 MB

english, 2017

2

DFT insight into the support effect on the adsorption and activation of key species over Co catalysts for CO 2 methanation

Nie, Xiaowa, Wang, Haozhi, Li, Wenhui, Chen, Yonggang, Guo, Xinwen, Song, Chunshan

Journal:

Journal of CO2 Utilization

Year:

2018

Language:

english

File:

PDF, 3.41 MB

english, 2018

3

Mechanistic Understanding of Alloy Effect and Water Promotion for Pd-Cu Bimetallic Catalysts in CO2 Hydrogenation to Methanol

Nie, Xiaowa, Jiang, Xiao, Wang, Haozhi, Luo, Wenjia, Janik, Michael J., Chen, Yonggang, Guo, Xinwen, Song, Chunshan

Journal:

Year:

2018

Language:

english

File:

PDF, 3.64 MB

english, 2018

4

Adsorption, Dissociation, and Spillover of Hydrogen over Au/TiO 2 Catalysts: The Effects of Cluster Size and Metal–Support Interaction from DFT

Wan, Wenjia, Nie, Xiaowa, Janik, Michael J., Song, Chunshan, Guo, Xinwen

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 5.15 MB

english, 2018

5

Comparative computational study of CO2 dissociation and hydrogenation over Fe-M (M = Pd, Ni, Co) bimetallic catalysts: The effect of surface metal content

Nie, Xiaowa, Wang, Haozhi, Liang, Zhiming, Yu, Zhenzi, Zhang, Jiajin, Janik, Michael J., Guo, Xinwen, Song, Chunshan

Journal:

Journal of CO2 Utilization

Year:

2019

Language:

english

File:

PDF, 21.11 MB

english, 2019

6

Mechanistic Insight into Propylene Epoxidation with H 2 O 2 over TS-1: Effects of Zeolite Confinement and Solvent

Nie, Xiaowa, Ren, Xianxuan, Ji, Xiaojing, Chen, Yonggang, Janik, Michael J., Guo, Xinwen, Song, Chunshan

Journal:

Journal of Physical Chemistry B

Year:

2019

Language:

english

File:

PDF, 1.50 MB

english, 2019

7

Recent Advances in Carbon Dioxide Hydrogenation to Methanol via Heterogeneous Catalysis

Jiang, Xiao, Nie, Xiaowa, Guo, Xinwen, Song, Chunshan, Chen, Jingguang G.

Journal:

Chemical Reviews

Year:

2020

File:

PDF, 32.23 MB

2020

8

CO 2 -Assisted propane aromatization over phosphorus-modified Ga/ZSM-5 catalysts

Niu, Xiaoran, Nie, Xiaowa, Yang, Chunhui, Chen, Jingguang G.

Journal:

Catalysis Science & Technology

Year:

2020

Language:

english

File:

PDF, 2.61 MB

english, 2020

9

Investigation on Cu2O Surface Reconstruction and Catalytic Performance for NH3-SCO by Experimental and DFT Study

Zhang, Xiaoyu, Wang, Hui, Meng, Linlin, Nie, Xiaowa, Qu, Zhenping

Journal:

ACS Applied Energy Materials

Year:

2020

File:

PDF, 1.43 MB

2020

10

Brønsted acid-catalyzed tert-butylation of phenol, o-cresol and catechol: A comparative computational study

Xiaowa Nie, Xin Liu, Chunshan Song, Xinwen Guo

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2010

Language:

english

File:

PDF, 407 KB

english, 2010

11

Reaction mechanism of tert-butylation of phenol with tert-butyl alcohol over H-β zeolite: An ONIOM study

Xiaowa Nie, Michael J. Janik, Xinwen Guo, Xin Liu, Chunshan Song

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.23 MB

english, 2011

12

Innenrücktitelbild: Selectivity of CO 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps (Angew. Chem. 9/2013)

Nie, Xiaowa, Esopi, Monica R., Janik, Michael J., Asthagiri, Aravind

Journal:

Angewandte Chemie

Year:

2013

File:

PDF, 1.35 MB

2013

13

Selectivity of CO 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

Nie, Xiaowa, Esopi, Monica R., Janik, Michael J., Asthagiri, Aravind

Journal:

Angewandte Chemie

Year:

2013

Language:

english

File:

PDF, 471 KB

english, 2013

14

Selectivity of CO 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

Nie, Xiaowa, Esopi, Monica R., Janik, Michael J., Asthagiri, Aravind

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 496 KB

english, 2013

15

A First-Principles Study of the Role of Quaternary-N Doping on the Oxygen Reduction Reaction Activity and Selectivity of Graphene Edge Sites

Xiaoguang Bao, Xiaowa Nie, Dieter von Deak, Elizabeth J. Biddinger…

Journal:

Topics in Catalysis

Year:

2013

Language:

english

File:

PDF, 906 KB

english, 2013

16

Growth and Structure of Cu and Au on the Nonpolar ZnO(101̅0) Surface: STM, XPS, and DFT Studies

Patterson, Matthew C., Nie, Xiaowa, Wang, Fei, Kurtz, Richard L., Sinnott, Susan B., Asthagiri, Aravind, Sprunger, Phillip T.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.60 MB

english, 2013

17

Cu cluster deposition on ZnO10

Cheng, Yu-Ting, Liang, Tao, Nie, Xiaowa, Choudhary, Kamal, Phillpot, Simon R., Asthagiri, Aravind, Sinnott, Susan B.

Journal:

Surface Science

Year:

2014

Language:

english

File:

PDF, 741 KB

english, 2014

18

Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 0) using charge optimized many body potentials

Liang, Tao, Cheng, Yu-Ting, Nie, Xiaowa, Luo, Wenjia, Asthagiri, Aravind, Janik, Michael J., Andrews, Evan, Flake, John, Sinnott, Susan B.

Journal:

Catalysis Communications

Year:

2014

Language:

english

File:

PDF, 722 KB

english, 2014

19

Surface phases of Cu2O(111) under CO2 electrochemical reduction conditions

Nie, Xiaowa, Griffin, Gregory L., Janik, Michael J., Asthagiri, Aravind

Journal:

Catalysis Communications

Year:

2014

Language:

english

File:

PDF, 315 KB

english, 2014

20

Inside Back Cover: Selectivity of CO 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps (Angew. Chem. Int. Ed. 9/2013)

Nie, Xiaowa, Esopi, Monica R., Janik, Michael J., Asthagiri, Aravind

Journal:

Angewandte Chemie International Edition

Year:

2013

File:

PDF, 1.35 MB

2013

21

Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory

Nie, Xiaowa, Luo, Wenjia, Janik, Michael J., Asthagiri, Aravind

Journal:

Journal of Catalysis

Year:

2014

Language:

english

File:

PDF, 2.62 MB

english, 2014

22

Shape-Selective Methylation of 2-Methylnaphthalene with Methanol over H-ZSM-5 Zeolite: A Computational Study

Nie, Xiaowa, Janik, Michael J., Guo, Xinwen, Song, Chunshan

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 4.53 MB

english, 2012

23

SO 3 H-Functionalized Ionic Liquid Catalyzed Alkylation of Catechol with tert -Butyl Alcohol

Nie, Xiaowa, Liu, Xin, Gao, Lei, Liu, Min, Song, Chunshan, Guo, Xinwen

Journal:

Industrial & Engineering Chemistry Research

Year:

2010

Language:

english

File:

PDF, 1.36 MB

english, 2010

24

A computational investigation of ring-shift isomerization of sym-octahydrophenanthrene to sym-octahydroanthracene catalyzed by acidic zeolites

Nie, Xiaowa, Janik, Michael J., Guo, Xinwen, Song, Chunshan

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.60 MB

english, 2012

25

Poisoning effect of adsorbed CO during CO 2 electroreduction on late transition metals

Akhade, Sneha A., Luo, Wenjia, Nie, Xiaowa, Bernstein, Nicole J., Asthagiri, Aravind, Janik, Michael J.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.28 MB

english, 2014

26

Computational Prediction of Metal Organic Frameworks Suitable for Molecular Infiltration as a Route to Development of Conductive Materials

Nie, Xiaowa, Kulkarni, Ambarish, Sholl, David S.

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 1.32 MB

english, 2015

27

Low pressure CO2 hydrogenation to methanol over gold nanoparticles activated on a CeOx/TiO2 interface

Yang, Xiaofang, Kattel, Shyam, Senanayake, Sanjaya D., Boscoboinik, J. Anibal, Nie, Xiaowa, Graciani, Jesus, Rodriguez, Jose A., Liu, Ping, Stacchiola, Dario J., Chen, Jingguang G

Journal:

Journal of the American Chemical Society

Year:

2015

Language:

english

File:

PDF, 2.37 MB

english, 2015

28

Theoretical insight on reactivity trends in CO2 electroreduction across transition metals

Akhade, Sneha A., Luo, Wenjia, Nie, Xiaowa, Asthagiri, Aravind, Janik, Michael John

Journal:

Catalysis Science & Technology

Year:

2015

Language:

english

File:

PDF, 1.07 MB

english, 2015

29

Synthesis of Diethyl Toluene Diamine by Zeolite-Catalyzed Ethylation of 2,4-Toluene Diamine

Zuo, Yi, Nie, Xiaowa, Liu, Min, Zhang, Ting, Dai, Chengyi, Ding, Fanshu, Song, Chunshan, Guo, Xinwen

Journal:

Industrial & Engineering Chemistry Research

Year:

2015

Language:

english

File:

PDF, 2.75 MB

english, 2015

30

Facet Dependence of CO2 Reduction Paths on Cu Electrodes

Luo, Wenjia, Nie, Xiaowa, Janik, Michael J., Asthagiri, Aravind R.

Journal:

Year:

2015

Language:

english

File:

PDF, 1.35 MB

english, 2015

31

A computational study of adsorption and activation of CO2 and H2 over Fe(100) surface

Wang, Haozhi, Nie, Xiaowa, Guo, Xinwen, Song, Chunshan

Journal:

Journal of CO2 Utilization

Year:

2016

Language:

english

File:

PDF, 2.48 MB

english, 2016

32

Computational Investigation of Fe-Cu Bimetallic Catalysts for CO 2 Hydrogenation

Nie, Xiaowa, Wang, Haozhi, Janik, Michael J., Guo, Xinwen, Song, Chunshan

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.59 MB

english, 2016

33

The promoting effects of alkali metal oxide in side-chain alkylation of toluene with methanol over basic zeolite X

Han, He, Liu, Min, Nie, Xiaowa, Ding, Fanshu, Wang, Yiren, Li, Junjie, Guo, Xinwen, Song, Chunshan

Journal:

Microporous and Mesoporous Materials

Year:

2016

Language:

english

File:

PDF, 2.71 MB

english, 2016

34

Mechanistic Insight Into C-C Coupling over Fe-Cu Bimetallic Catalysts in CO 2 Hydrogenation

Nie, Xiaowa, Wang, Haozhi, Janik, Michael J., Chen, Yonggang, Guo, Xinwen, Song, Chunshan

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 2.02 MB

english, 2017

35

ZrO 2 Support Imparts Superior Activity and Stability of Co Catalysts for CO 2 Methanation

Li, Wenhui, Nie, Xiaowa, Jiang, Xiao, Zhang, Anfeng, Ding, Fanshu, Liu, Min, Liu, Zhongmin, Guo, Xinwen, Song, Chunshan

Journal:

Applied Catalysis B: Environmental

Year:

2017

Language:

english

File:

PDF, 1.43 MB

english, 2017

36

CO 2 Hydrogenation to Methanol on Pd-Cu Bimetallic Catalysts: H 2 /CO 2 Ratio Dependence and Surface Species

Jiang, Xiao, Wang, Xiaoxing, Nie, Xiaowa, Koizumi, Naoto, Guo, Xinwen, Song, Chunshan

Journal:

Catalysis Today

Year:

2018

Language:

english

File:

PDF, 1.16 MB

english, 2018

37

Facet effect on CO 2 adsorption, dissociation and hydrogenation over Fe catalysts: Insight from DFT

Wang, Haozhi, Nie, Xiaowa, Chen, Yonggang, Guo, Xinwen, Song, Chunshan

Journal:

Journal of CO2 Utilization

Year:

2018

Language:

english

File:

PDF, 5.35 MB

english, 2018

38

DFT insight into the effect of potassium on the adsorption, activation and dissociation of CO 2 over Fe-based catalysts

Nie, Xiaowa, Meng, Linlin, Wang, Haozhi, Chen, Yonggang, Guo, Xinwen, Song, Chunshan

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.19 MB

english, 2018

39

STM and DFT studies of CO2 adsorption on O-Cu(100) surface

Tjung, Steven J., Zhang, Qiang, Repicky, Jacob J., Yuk, Simuck F., Nie, Xiaowa, Santagata, Nancy M., Asthagiri, Aravind, Gupta, Jay A.

Journal:

Surface Science

Year:

2019

Language:

english

File:

PDF, 1.75 MB

english, 2019

40

CO2 hydrogenation to methanol on Pd Cu bimetallic catalysts with lower metal loadings

Jiang, Xiao, Jiao, Yang, Moran, Colton, Nie, Xiaowa, Gong, Yutao, Guo, Xinwen, Walton, Krista S., Song, Chunshan

Journal:

Catalysis Communications

Year:

2018

Language:

english

File:

PDF, 1.44 MB

english, 2018

41

Origin of Pd-Cu bimetallic effect for synergetic promotion of methanol formation from CO2 hydrogenation

Jiang, Xiao, Nie, Xiaowa, Wang, Xiaoxing, Wang, Haozhi, Koizumi, Naoto, Chen, Yonggang, Guo, Xinwen, Song, Chunshan

Journal:

Journal of Catalysis

Year:

2019

Language:

english

File:

PDF, 3.22 MB

english, 2019

42

Enhanced heterogeneous activation of peroxymonosulfate by Co and N codoped porous carbon for degradation of organic pollutants: the synergism between Co and N

Wang, Guanlong, Nie, Xiaowa, Ji, Xiaojing, Quan, Xie, Chen, Shuo, Wang, Haozhi, Yu, Hongtao, Guo, Xinwen

Journal:

Environmental Science: Nano

Year:

2019

Language:

english

File:

PDF, 3.63 MB

english, 2019

43

[Advances in Catalysis] || Recent advances in catalytic CO2 hydrogenation to alcohols and hydrocarbons

Year:

2019

Language:

english

File:

PDF, 9.75 MB

english, 2019

44

Single Atomic Cu-N2 Catalytic Sites for Highly Active and Selective Hydroxylation of Benzene to Phenol

Zhang, Ting, Nie, Xiaowa, Yu, Weiwei, Guo, Xinwen, Song, Chunshan, Si, Rui, Liu, Yuefeng, Zhao, Zhongkui

Journal:

Year:

2019

Language:

english

File:

PDF, 4.87 MB

english, 2019

45

3D Porous Pyramid Heterostructure Array Realizing Efficient Photo‐Electrochemical Performance

Cao, Shuyan, Wu, Yunzhen, Hou, Jungang, Zhang, Bo, Li, Zhuwei, Nie, Xiaowa, Sun, Licheng

Journal:

Advanced Energy Materials

Year:

2019

Language:

english

File:

PDF, 2.30 MB

english, 2019

46

3D Porous Pyramid Heterostructure Array Realizing Efficient Photo‐Electrochemical Performance

Cao, Shuyan, Wu, Yunzhen, Hou, Jungang, Zhang, Bo, Li, Zhuwei, Nie, Xiaowa, Sun, Licheng

Journal:

Advanced Energy Materials

Year:

2019

File:

PDF, 2.30 MB

2019

47

A combined experimental and DFT study of H2O effect on In2O3/ZrO2 catalyst for CO2 hydrogenation to methanol

Jiang, Xiao, Nie, Xiaowa, Gong, Yutao, Moran, Colton M., Wang, Jianyang, Zhu, Jie, Chang, Huibin, Guo, Xinwen, Walton, Krista S., Song, Chunshan

Journal:

Journal of Catalysis

Year:

2020

File:

PDF, 5.65 MB

2020

48

PhotoâElectrochemical Performance: 3D Porous Pyramid Heterostructure Array Realizing Efficient PhotoâElectrochemical Performance (Adv. Energy Mater. 5/2020)

Cao, Shuyan, Wu, Yunzhen, Hou, Jungang, Zhang, Bo, Li, Zhuwei, Nie, Xiaowa, Sun, Licheng

Journal:

Advanced Energy Materials

Year:

2020

File:

PDF, 3.33 MB

2020

49

Computational and Experimental Identification of Strong Synergy of Fe/ZnO Catalyst in Promoting Acetic Acid Synthesis from CH4 and CO2

Nie, Xiaowa, Ren, Xianxuan, Tu, Chunyan, Song, Chunshan, Guo, Xinwen, Chen, Jingguang G.

Journal:

Chemical Communications

Year:

2020

File:

PDF, 1.45 MB

2020

50

Selective electroreduction of CO2 to acetone by single copper atoms anchored on N-doped porous carbon

Zhao, Kun, Nie, Xiaowa, Wang, Haozhi, Chen, Shuo, Quan, Xie, Yu, Hongtao, Choi, Wonyong, Zhang, Guanghui, Kim, Bupmo, Chen, Jingguang G.

Journal:

Nature Communications

Year:

2020

File:

PDF, 1.96 MB

2020