Effects of hydroxyl group on H2 dissociation on graphene: A density functional theory study

能源化学(英文) ›› 2013, Vol. 22 ›› Issue (3): 493-497.

Effects of hydroxyl group on H₂ dissociation on graphene: A density functional theory study

Ning Wang, Likun Wang, Qinggang Tan, Yun-Xiang Pan

College of Materials Science and Engineering, Key Laboratory for Advanced Civil Engineering Materials (Ministry of Education), Tongji University, Caoan Road 4800, Shanghai 201804, China

收稿日期:2012-11-29 修回日期:2013-01-03 出版日期:2013-05-20 发布日期:2013-05-31
通讯作者: Qinggang Tan, Yun-Xiang Pan
基金资助:
This work was supported by the National High Technology Research and Development Program of China 863 (2012AA022606).

Effects of hydroxyl group on H₂ dissociation on graphene: A density functional theory study

Ning Wang, Likun Wang, Qinggang Tan, Yun-Xiang Pan

College of Materials Science and Engineering, Key Laboratory for Advanced Civil Engineering Materials (Ministry of Education), Tongji University, Caoan Road 4800, Shanghai 201804, China

Received:2012-11-29 Revised:2013-01-03 Online:2013-05-20 Published:2013-05-31
Supported by:
This work was supported by the National High Technology Research and Development Program of China 863 (2012AA022606).

摘要/Abstract

摘要： Graphene-based materials are promising for hydrogen production and storage. In this work, using density functional theory calculations, we explored how a hydroxyl group influences H₂ dissociation on graphene. Presence of the hydroxyl group makes the binding of H atom with graphene stronger, as the binding energy of H atom with the hydroxyl-modified graphene is higher than that with the pristine graphene. The para-site is the most favorable site for H₂ dissociation on both the pristine and hydroxyl-modified graphene. The energy barrier of H₂ dissociation at para-site on the pristine graphene is 3.10 eV whereas that on the hydroxyl-modified graphene is 2.46 eV, indicating a more facile H₂ dissociation on the hydroxyl-modified graphene.

关键词: graphene, hydroxyl, H₂ dissociation, hydrogen transfer, density functional theory

Abstract: Graphene-based materials are promising for hydrogen production and storage. In this work, using density functional theory calculations, we explored how a hydroxyl group influences H₂ dissociation on graphene. Presence of the hydroxyl group makes the binding of H atom with graphene stronger, as the binding energy of H atom with the hydroxyl-modified graphene is higher than that with the pristine graphene. The para-site is the most favorable site for H₂ dissociation on both the pristine and hydroxyl-modified graphene. The energy barrier of H₂ dissociation at para-site on the pristine graphene is 3.10 eV whereas that on the hydroxyl-modified graphene is 2.46 eV, indicating a more facile H₂ dissociation on the hydroxyl-modified graphene.

Key words: graphene, hydroxyl, H₂ dissociation, hydrogen transfer, density functional theory

Ning Wang, Likun Wang, Qinggang Tan, Yun-Xiang Pan. Effects of hydroxyl group on H₂ dissociation on graphene: A density functional theory study[J]. 能源化学(英文), 2013, 22(3): 493-497.

Ning Wang, Likun Wang, Qinggang Tan, Yun-Xiang Pan. Effects of hydroxyl group on H₂ dissociation on graphene: A density functional theory study[J]. Journal of Energy Chemistry, 2013, 22(3): 493-497.

参考文献

[1] Tozzini V, Pellegrini V. J Phys Chem C, 2011, 115: 25523

[2] Liu C J, Burghaus U, Besenbacher F, Wang Z L. ACS Nano, 2010, 4: 5517

[3] Yang J H, Mu D, Gao Y J, Tan J, Lu A H, Ma D. J Nat Gas Chem, 2012, 21: 265

[4] Oh W C, Chen M L, Cho K, Kim C, Meng Z, Zhu L. Chin J Catal (Cuihua Xuebao), 2011, 32: 1577

[5] U. S. DOE, http://www.eere.energy.gov/hydrogenandfuelcells /mypp/(accessed Jul15, 2011)

[6] Li Y G, Wang H L, Xie L M, Liang Y Y, Hong G S, Dai H J. J Am Chem Soc, 2011, 133: 7296

[7] Qian Z, Hudson M S L, Raghubanshi H, Scheicher R H, Pathak B, Ara鷍o C M, Blomqvist A, Johansson B, Srivastava O N, Ahuja R. J Phys Chem C, 2012, 116: 10861

[8] Parambhath V B, Nagar R, Ramaprabhu S. Langmuir, 2012, 28: 7826

[9] Wang Y, Liu J H, Wang K A, Chen T, Tan X, Li C M. Int J Hydrog Energy, 2011, 36: 12950

[10] Lv X J, Fu W F, Chang H X, Zhang H, Cheng J S, Zhang G J, Song Y, Hu C Y, Li J H. J Mater Chem, 2012, 22: 1539

[11] Cheng P, Yang Z, Wang H, Cheng W, Chen M X, Shangguan W F, Ding G F. Int J Hydrog Energy, 2012, 37: 2224

[12] Doi K, Onishi I, Kawano S. Comput Theor Chem, 2012, 994: 54

[13] Cabria I, L髉ez M J, Fraile S, Alonso J A. J Phys Chem C, 2012, 116: 21179

[14] Li Y, Zhao G F, Liu C S, Wang Y L, Sun J M, Gu Y Z, Wang Y X, Zeng Z. Int J Hydrog Energy, 2012, 37: 5754

[15] Yan L, Lin M M, Zeng C, Chen Z, Zhang S, Zhao X M, Wu A G, Wang Y P, Dai L M, Qu J, Guo M M, Liu Y. J Mater Chem, 2012, 22: 8367

[16] Ghaderi N, Peressi M. J Phys Chem C, 2010, 114: 21625

[17] Tang S B, Cao Z X. J Phys Chem C, 2012, 116: 8778

[18] Kresse G, Hafner J. Phys Rev B, 1993, 48: 13115

[19] Kresse G, Furthm黮ler J. Phys Rev B, 1996, 54: 11169

[20] Kresse G, Joubert D. Phys Rev B, 1999, 59: 1758

[21] Blöchl P E. Phys Rev B, 1994, 50: 17953

[22] Perdew J P, Burke K, Ernzerhof M. Phys Rev Lett, 1996, 77: 3865

[23] Monkhorst H J, Pack J D. Phys Rev B, 1976, 13: 5188

[24] Henkelman G, Uberuaga B P, J髇sson H. J Chem Phys, 2000, 113: 9901

[25] Hornekaer L, Šljivan?anin ?, Xu W, Otero R, Rauls E, Stensgaard I, Lægsgaard E, Hammer B, Besenbacher F. Phys Rev Lett, 2006, 96: 156104

[26] Grönbeck H, Zhdanov V P. Phys Rev B, 2011, 84: 052301

[27] Ferro Y, Marinelli F, Jelea A, Allouche A. J Chem Phys, 2004, 120: 11882

[28] Psofogiannakis G M, Froudakis G E. J Am Chem Soc, 2009, 131: 15133

Effects of hydroxyl group on H₂ dissociation on graphene: A density functional theory study

Effects of hydroxyl group on H₂ dissociation on graphene: A density functional theory study

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

[1]	Wenjing Dong, di Wang, Xiaoyun Li, Yuan Yao, Xu Zhao, Zhao Wang, Hong-En Wang, Yu Li, Lihua Chen, dong Qian, bao-Lian Su. Bronze TiO₂ as a cathode host for lithium-sulfur batteries[J]. 能源化学(英文版), 2020, 48(9): 259-266.
[2]	Ju Fu, Wenbin Kang, Xiaodong Guo, Hao Wen, Tianbiao Zeng, Ruoxin Yuan,chuhong Zhang. 3D hierarchically porous NiO/Graphene hybrid paper anode for long-life and high rate cycling flexible Li-ion batteries[J]. 能源化学(英文版), 2020, 47(8): 172-179.
[3]	Lishun Meng, Yuan Yao, Jing Liu, Zhao Wang,dong Qian, Liuchun Zheng,bao-Lian Su, Hong-En Wang. MoSe₂ nanosheets as a functional host for lithium-sulfur batteries[J]. 能源化学(英文版), 2020, 47(8): 241-247.
[4]	Shijie Zhang, Peng Zhang, Ruohan Hou,bin Li, Yongshang Zhang, Kangli Liu, Xilai Zhang, Guosheng Shao. In situ sulfur-doped graphene nanofiber network as efficient metal-free electrocatalyst for polysulfides redox reactions in lithium-sulfur batteries[J]. 能源化学(英文版), 2020, 47(8): 281-290.
[5]	Hongyan Li, Le Yang, Zhongxu Wang, Peng Jin, Jingxiang Zhao, Zhongfang Chen. N-heterocyclic carbene as a promising metal-free electrocatalyst with high efficiency for nitrogen reduction to ammonia[J]. 能源化学(英文版), 2020, 46(7): 78-86.
[6]	Hanyan Xu, Hao Chen, Haiwen Lai, Zheng Li, Xiaozhong Dong, Shengying Cai, Xingyuan Chu, Chao Gao. Capacitive charge storage enables an ultrahigh cathode capacity in aluminum-graphene battery[J]. 能源化学(英文版), 2020, 45(6): 40-44.
[7]	Ruibai Cang, Ke Ye, Kai Zhu, Jun Yan, Jinling Yin, Kui Cheng, Guiling Wang, Dianxue Cao. Organic 3D interconnected graphene aerogel as cathode materials for high-performance aqueous zinc ion battery[J]. 能源化学(英文版), 2020, 45(6): 52-58.
[8]	Tianshuai Wang, Jiewen Xiao, Xiyu Cao, Yanchen Fan, Qianfan Zhang. Interface effect on promoting reversible conversion for Na₂Se in the metal selenide as sodium ion batteries[J]. 能源化学(英文版), 2020, 44(5): 8-12.
[9]	Yanxia Ma, Miaomiao Wang, Xin Zhou. First-principles investigation of β-Ge₃N₄ loaded with RuO₂ cocatalyst for photocatalytic overall water splitting[J]. 能源化学(英文版), 2020, 44(5): 24-32.
[10]	Yuqi Yang, Hao Zhang, Zhaofeng Liang, Yaru Yin, Bingbao Mei, Fei Song, Fanfei Sun, Songqi Gu, Zheng Jiang, Yuen Wu, Zhiyuan Zhu. Role of local coordination in bimetallic sites for oxygen reduction: A theoretical analysis[J]. 能源化学(英文版), 2020, 44(5): 131-137.
[11]	Daxiong Wu, Caiyun Wang, Mingguang Wu, Yunfeng Chao, Pengbin He, Jianmin Ma. Porous bowl-shaped VS₂ nanosheets/graphene composite for high-rate lithium-ion storage[J]. 能源化学(英文版), 2020, 43(4): 24-32.
[12]	Yingqi Xu, Weifeng Zhang, Yaguang Li, Pengfei Lu, Zhong-Shuai Wu. A general bimetal-ion adsorption strategy to prepare nickel single atom catalysts anchored on graphene for efficient oxygen evolution reaction[J]. 能源化学(英文版), 2020, 43(4): 52-57.
[13]	Bin Hu, Qiang Lu, Yu-ting Wu, Wen-luan Xie, Min-shu Cui, Ji Liu, Chang-qing Dong, Yong-ping Yang. Insight into the formation mechanism of levoglucosenone in phosphoric acid-catalyzed fast pyrolysis of cellulose[J]. 能源化学(英文版), 2020, 43(4): 78-89.
[14]	Chao Wang, Yinxiang Zeng, Xiang Xiao, Shijia Wu, Guobin Zhong, Kaiqi Xu, Zengfu Wei, Wei Su, Xihong Lu. γ -MnO₂ nanorods/graphene composite as efficient cathode for advanced rechargeable aqueous zinc-ion battery[J]. 能源化学(英文版), 2020, 43(4): 182-187.
[15]	Kimal Chandula Wasalathilake, Henan Li, Li Xu, Cheng Yan. Recent advances in graphene based materials as anode materials in sodium-ion batteries[J]. 能源化学(英文版), 2020, 42(3): 91-107.