二维M2XO2-2x(OH)2x(M=Ti, V;X=C, N)析氢催化活性的第一性原理研究

doi:10.3866/PKU.WHXB201705174

Abstract

Abstract:

MXene is a new group of electrocatalysts for two-dimensional hydrogen evolution reaction (HER). Its surfaces are often covered by hydrophilic O and OH mixed groups. To find the effect of the O and OH mixed groups on HER, we studied the HER activity for M₂XO_2-2x(OH)_2x (M=Ti, V; X=C, N) by first-principle calculations. Results indicate that HER activity is closely related to OH-occupied coverage (x). For Ti₂CO_2-2x(OH)_2x, excellent HER activity could be maintained when the OH-occupied coverage was not larger than 1/3. For Ti₂NO₂-2x(OH)_2x, V₂CO_2-2x(OH)_2x, and V₂NO_2-2x(OH)_2x, high HER activity was obtained when OH-occupied coverage reached 4/9, 1/3, and 5/9, respectively. Next, we analyzed the charge-transfer density and found that the charges on the oxygen groups were strongly affected by the OH-occupied coverage. Finally, we revealed the variation of HER activity that oxidizability of O groups is weakened with increasing OH-occupied coverage. In this paper, we propose a new method to obtain the optimal HER activity for M₂XO_2-2x(OH)_2x by adjusting the OH-occupied coverage of the surfaces, which is useful in industrial hydrogen production.

Key words: Two-dimensional material, MXene, First-principle method, Hydrogen evolution reaction, Adsorption

Shao-Zheng ZHANG,Jia LIU,Yan XIE,Yin-Ji LU,Lin LI,Liang LÜ,Jian-Hui YANG,Shi-Hao WEI. First-Principle Study of Hydrogen Evolution Activity for Two-dimensional M₂XO_2-2x(OH)_2x (M=Ti, V; X=C, N)[J].Acta Phys. -Chim. Sin., 2017, 33(10): 2022-2028.

References

1	Shafiee S. ; Topal E. Energy Policy 2009, 37, 181.
2	Chu S. ; Majumdar A. Nature 2012, 488, 294.
3	Turner J. A. Science 2004, 305, 972.
4	Jin Z. H. ; Liu B. F. ; Liang J. H. ; Wang N. ; Zhang Q. X. ; Liu C. C. ; Zhao Y. ; Zhang X. D. Acta Phys. Sin. 2016, 65, 118801.
4	晋中华; 刘伯飞; 梁俊辉; 王宁; 张奇星; 刘彩池; 赵颖; 张晓丹. 物理学报, 2016, 65, 118801.
5	Yang J. ; Zhang Q. ; Chen L. ; Wang G. ; Chen X. Adv. Sci. 2016, 3, 1500314.
6	Hinnemann B. ; Moses P. G. ; Bonde J. ; J?rgensen K. P. ; Nielsen J.H. ; Horch S. ; Chorkendorff I. ; N?rskov J. K. J.Am. Chem. Soc. 2005, 127, 5308.
7	Walter M. G. ; Warren E. L. ; McKone J. R. ; Boettcher S. W. ; Mi Q. ; Santori E. A. ; Lewis N. S. Chem. Rev. 2010, 110, 6446.
8	Liu T. ; Ma X. ; Liu D. ; Hao S. ; Du G. ; Ma Y. ; Asiri A. M. ; Sun X. ; Chen L. ACS Catal. 2017, 7, 98.
9	Tang C. ; Gan L. ; Zhang R. ; Lu W. ; Jiang X. ; Asiri A. M. ; Sun X. ; Wang J. ; Chen L. Nano Lett. 2016, 16, 6617.
10	Chung D. Y. ; Park S. K. ; Chung Y. H. ; Yu S. H. ; Lim D.H. ; Jung N. ; Ham H. C. ; Park H. Y. ; Piao Y. ; Yoo S. J. ; Sung Y. E. Nanoscale 2014, 6, 2131.
11	Wu Z. ; Fang B. ; Wang Z. ; Wang C. ; Liu Z. ; Liu F. ; Wang W. ; Alfantazi A. ; Wang D. ; Wilkinson D. P. ACS Catal. 2013, 3, 2101.
12	Chen X. ; Gu Y. ; Tao G. ; Pei Y. ; Wang G. ; Cui N. J.Mater. Chem. A 2015, 3, 18898.
13	Tang H. ; Dou K. ; Kaun C. C. ; Kuang Q. ; Yang S. J.Mater. Chem. A 2014, 2, 360.
14	Barsoum M. W. Prog. Solid Solid State Chem. 2000, 28, 201.
15	Naguib M. ; Kurtoglu M. ; Presser V. ; Lu J. ; Niu J. ; Heon M. ; Hultman L. ; Gogotsi Y. ; Barsoum M. W. Adv. Mater. 2011, 23, 4248.
16	Naguib M. ; Come J. ; Dyatkin B. ; Presser V. ; Taberna P.-L. ; Simon P. ; Barsoum M. W. ; Gogotsi Y. Electrochem. Commun. 2012, 16, 61.
17	Yang J. H. ; Chen Y. X. ; Wu L. H. ; Wei S. H. Acta Phys. Sin. 2014, 63, 237301.
17	杨建辉; 陈言星; 吴丽慧; 韦世豪. 物理学报, 2014, 63, 237301.
18	Hu J. Q. ; Xie M. ; Chen J. L. ; Liu M. M. ; Chen Y. T. ; Wang S. ; Wang S. B. ; Li A. K. Acta Phys. Sin. 2017, 66, 57102.
18	胡洁琼; 谢明; 陈家林; 刘满门; 陈永泰; 王松; 王塞北; 李爱坤. 物理学报, 2017, 66, 57102.
19	Er D. ; Li J. ; Naguib M. ; Gogotsi Y. ; Shenoy V. B. ACS Appl. Mater. Inter. 2014, 6, 11173.
20	Lukatskaya M. R. ; Mashtalir O. ; Ren C. E. ; Dall'Agnese Y. ; Rozier P. ; Taberna P. L. ; Naguib M. ; Simon P. ; Barsoum M.W. ; Gogotsi Y. Science 2013, 341, 1502.
21	Xie Y. ; Naguib M. ; Mochalin V. N. ; Barsoum M. W. ; Gogotsi Y. ; Yu X. ; Nam K. W. ; Yang X. Q. ; Kolesnikov A.I. ; Kent P. R. C. J.Am. Chem. Soc. 2014, 136, 6385.
22	Tang Q. ; Zhou Z. ; Shen P. J.Am. Chem. Soc. 2012, 134, 16909.
23	Peng Q. ; Guo J. ; Zhang Q. ; Xiang J. ; Liu B. ; Zhou A. ; Liu R. ; Tian Y. J.Am. Chem. Soc. 2014, 136, 4113.
24	Guo J. ; Peng Q. ; Fu H. ; Zou G. ; Zhang Q. J.Phys. Chem. C 2015, 119, 20923.
25	Guo X. ; Zhang X. ; Zhao S. ; Huang Q. ; Xue J. Phys. Chem. Chem. Phys. 2016, 18, 228.
26	Guo J. ; Fu H. ; Zou G. ; Zhang Q. ; Zhang Z. ; Peng Q. J.Alloy. Compd. 2016, 684, 504.
27	Hu Q. ; Sun D. ; Wu Q. ; Wang H. ; Wang L. ; Liu B. ; Zhou A. ; He J. J.Phys. Chem. A 2013, 117, 14253.
28	Chen J. ; Chen K. ; Tong D. ; Huang Y. ; Zhang J. ; Xue J. ; Huang Q. ; Chen T. Chem. Commun. 2015, 51, 314.
29	Yu X. F. ; Li Y. C. ; Cheng J. B. ; Liu Z. B. ; Li Q. Z. ; Li W.Z. ; Yang X. ; Xiao B. ACS Appl. Mater. Inter. 2015, 7, 13707.
30	Yang J. ; Luo X. ; Zhang S. ; Chen L. Phys. Chem. Chem. Phys. 2016, 18, 12914.
31	Yang J. ; Zhou X. ; Luo X. ; Zhang S. ; Chen L. Appl. Phys. Lett. 2016, 109, 203109.
32	Wang R. N. ; Zheng X. H. ; Song L. L. ; Zeng Z. J.Chem. Phys. 2011, 135, 044703.
33	Wang R. N. ; Zheng X. H. ; Dai Z. X. ; Hao H. ; Song L. L. ; Zeng Z. Phys. Lett. A 2011, 375, 657.
34	Wang R. N. ; Zheng X. H. ; Lan J. ; Shi X. Q. ; Zeng Z. RSC Adv. 2014, 4, 9172.
35	Zhang H. W. ; Duan G. T. ; Liu G. Q. ; Li Y. ; Xu X. X. ; Dai Z. F. ; Wang J. J. ; Cai W. P. Nanoscale 2013, 5, 2460.
36	Berdiyorov G. R. Euro Phys. Lett. 2015, 111, 67002.
37	Lai S. ; Jeon J. ; Jang S. K. ; Xu J. ; Choi Y. J. ; Park J. H. ; Hwang E. ; Lee S. Nanoscale 2015, 7, 19390.
38	Hope M. A. ; Forse A. C. ; Griffith K. J. ; Lukatskaya M. R. ; Ghidiu M. ; Gogotsi Y. ; Grey C. P. Phys. Chem. Chem. Phys. 2016, 18, 5099.
39	Yang J. H. ; Zhang S. Z. ; Ji J. L. ; Wei S. H. Acta Phys. -Chim. Sin. 2015, 31, 369.
39	杨建辉; 张绍政; 计嘉琳; 韦世豪. 物理化学学报, 2015, 31, 369.
40	Seh Z. W. ; Fredrickson K. D. ; Anasori B. ; Kibsgaard J. ; Strickler A. L. ; Lukatskaya M. R. ; Gogotsi Y. ; Jaramillo T.F. ; Vojvodic A. ACS Energy Lett. 2016, 1, 589.
41	Ling C. ; Shi L. ; Ouyang Y. ; Chen Q. ; Wang J. Adv. Sci. 2016, 3, 1600180.
42	Khazaei M. ; Arai M. ; Sasaki T. ; Chung C. Y. ; Venkataramanan N. S. ; Estili M. ; Sakka Y. ; Kawazoe Y. Adv. Funct. Mater. 2013, 23, 2185.
43	Kresse G. ; Furthmüller J. Phys. Rev. B 1996, 54, 11169.
44	Kresse G. ; Furthmüller J. Comp. Mater. Sci. 1996, 6, 15.
45	Bl?chl P. E. Phys. Rev. B 1994, 50, 17953.
46	Kresse G. ; Joubert D. Phys. Rev. B 1999, 59, 1758.
47	Perdew J. P. ; Burke K. ; Ernzerhof M. Phys. Rev. Lett. 1996, 77, 3865.
48	Monkhorst H. J. ; Pack J. D. Phys. Rev. B 1976, 13, 5188.
49	Parsons R. Trans. Faraday Soc. 1958, 54, 1053.
50	Greeley J ; Stephens I. E. L. ; Bondarenko A. S. ; Johansson T.P. ; Hansen H. A. ; Jaramillo T. F. ; Rossmeisl J ; Chorkendorff I ; N?rskov J. K. Nat. Chem. 2009, 1, 552.
51	Greeley J. ; Jaramillo T. F. ; Bonde J. ; Chorkendorff I. ; Norskov J. K. Nat. Mater. 2006, 5, 909.

[1]	Huan Liu, Yu Ma, Bin Cao, Qizhen Zhu, Bin Xu. Recent Progress of MXenes in Aqueous Zinc-Ion Batteries [J]. Acta Phys. -Chim. Sin., 2023, 39(5): 2210027-0.
[2]	Erjun Lu, Junqian Tao, Can Yang, Yidong Hou, Jinshui Zhang, Xinchen Wang, Xianzhi Fu. Carbon-Encapsulated Pd/TiO₂ for Photocatalytic H₂ Evolution Integrated with Photodehydrogenative Coupling of Amines to Imines [J]. Acta Phys. -Chim. Sin., 2023, 39(4): 2211029-0.
[3]	Siran Xu, Qi Wu, Bang-An Lu, Tang Tang, Jia-Nan Zhang, Jin-Song Hu. Recent Advances and Future Prospects on Industrial Catalysts for Green Hydrogen Production in Alkaline Media [J]. Acta Phys. -Chim. Sin., 2023, 39(2): 2209001-0.
[4]	Xiaohui Cao, Chengyi Hou, Yaogang Li, Kerui Li, Qinghong Zhang, Hongzhi Wang. MXenes-Based Functional Fibers and Their Applications in the Intelligent Wearable Field [J]. Acta Phys. -Chim. Sin., 2022, 38(9): 2204058-.
[5]	Yuqi Wang, Miaocheng Zhang, Wei Xu, Xinyi Shen, Fei Gao, Jiale Zhu, Xiang Wan, Xiaojuan Lian, Jianguang Xu, Yi Tong. Chemical Preparation of New Ti₃C₂ MXene and the Performance and Mechanism of Memristor Based on MXene [J]. Acta Phys. -Chim. Sin., 2022, 38(3): 1907076-.
[6]	Mengting Li, Xingqun Zheng, Li Li, Zidong Wei. Research Progress of Hydrogen Oxidation and Hydrogen Evolution Reaction Mechanism in Alkaline Media [J]. Acta Phys. -Chim. Sin., 2021, 37(9): 2007054-.
[7]	Junhui Zhou, Zhimin Ao, Taicheng An. DFT Study of the Decomposition Mechanism of H₂S on V-Decorated Ti₂CO₂ Single-Atom Catalyst [J]. Acta Phys. -Chim. Sin., 2021, 37(8): 2007086-.
[8]	Yuan Liu, Weidong Li, Han Wu, Siyu Lu. Carbon Dots Enhance Ruthenium Nanoparticles for Efficient Hydrogen Production in Alkaline [J]. Acta Phys. -Chim. Sin., 2021, 37(7): 2009082-.
[9]	Kangning Zhao, Xiao Li, Dong Su. High-Entropy Alloy Nanocatalysts for Electrocatalysis [J]. Acta Phys. -Chim. Sin., 2021, 37(7): 2009077-.
[10]	Daqiang Yan, Lin Zhang, Zupeng Chen, Weiping Xiao, Xiaofei Yang. Nickel-Based Metal-Organic Framework-Derived Bifunctional Electrocatalysts for Hydrogen and Oxygen Evolution Reactions [J]. Acta Phys. -Chim. Sin., 2021, 37(7): 2009054-.
[11]	Zengqiang Gao, Congyong Wang, Junjun Li, Yating Zhu, Zhicheng Zhang, Wenping Hu. Conductive Metal-Organic Frameworks for Electrocatalysis:Achievements, Challenges, and Opportunities [J]. Acta Phys. -Chim. Sin., 2021, 37(7): 2010025-.
[12]	Zhimin Jiang, Qing Chen, Qiaoqing Zheng, Rongchen Shen, Peng Zhang, Xin Li. Constructing 1D/2D Schottky-Based Heterojunctions between Mn_0.2Cd_0.8S Nanorods and Ti₃C₂ Nanosheets for Boosted Photocatalytic H₂ Evolution [J]. Acta Phys. -Chim. Sin., 2021, 37(6): 2010059-.
[13]	Cheng Chang, Wei Chen, Ye Chen, Yonghua Chen, Yu Chen, Feng Ding, Chunhai Fan, Hong Jin Fan, Zhanxi Fan, Cheng Gong, Yongji Gong, Qiyuan He, Xun Hong, Sheng Hu, Weida Hu, Wei Huang, Yuan Huang, Wei Ji, Dehui Li, Lain-Jong Li, Qiang Li, Li Lin, Chongyi Ling, Minghua Liu, Nan Liu, Zhuang Liu, Kian Ping Loh, Jianmin Ma, Feng Miao, Hailin Peng, Mingfei Shao, Li Song, Shao Su, Shuo Sun, Chaoliang Tan, Zhiyong Tang, Dingsheng Wang, Huan Wang, Jinlan Wang, Xin Wang, Xinran Wang, Andrew T. S. Wee, Zhongming Wei, Yuen Wu, Zhong-Shuai Wu, Jie Xiong, Qihua Xiong, Weigao Xu, Peng Yin, Haibo Zeng, Zhiyuan Zeng, Tianyou Zhai, Han Zhang, Hui Zhang, Qichun Zhang, Tierui Zhang, Xiang Zhang, Li-Dong Zhao, Meiting Zhao, Weijie Zhao, Yunxuan Zhao, Kai-Ge Zhou, Xing Zhou, Yu Zhou, Hongwei Zhu, Hua Zhang, Zhongfan Liu. Recent Progress on Two-Dimensional Materials [J]. Acta Phys. -Chim. Sin., 2021, 37(12): 2108017-.
[14]	Haifeng Que, Huaning Jiang, Xingguo Wang, Pengbo Zhai, Lingjia Meng, Peng Zhang, Yongji Gong. Utilization of the van der Waals Gap of 2D Materials [J]. Acta Phys. -Chim. Sin., 2021, 37(11): 2010051-.
[15]	Jianchuan Sun, Xuhui Wang, Shuaiqi Chen, Yanqing Liao, Awang Gao, Yuhao Hu, Tao Yang, Xiangyu Xu, Yingxia Wang, Jiaqing Song. Defluoridation of Water Using Active Alumina Derived from Single-Layer Boehmite [J]. Acta Phys. -Chim. Sin., 2021, 37(10): 1911009-.

First-Principle Study of Hydrogen Evolution Activity for Two-dimensional M₂XO_2-2x(OH)_2x (M=Ti, V; X=C, N)

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

First-Principle Study of Hydrogen Evolution Activity for Two-dimensional M2XO2-2x(OH)2x (M=Ti, V; X=C, N)

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

First-Principle Study of Hydrogen Evolution Activity for Two-dimensional M₂XO_2-2x(OH)_2x (M=Ti, V; X=C, N)