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The adsorption of H2 on a Li3N(110) crystal surface is studied by first principles. Preferred adsorption sites, adsorption energy, dissociation energy and electronic structure of the H2/Li3N(110) systems are calculated separately. It is found that H2 is adsorbed on the N bridge site more favorably than on the other sites, while two NH radicles are formed on the Li3N(110) crystal surface. The calculated adsorption energy on the N bridge site is 1.909 eV, belonging to a strong chemical adsorption. The interaction between H2 and Li3N(110) surface is due mainly to the overlapping among H 1s, N 2s and N 2p states, through which covalent bonds are formed between N and H atoms. An activation barrier of 1.63 eV is found for the dissociation of H2 molecule in N bridge configuration, which indicates that the dissociative adsorption of H2 on Li3N(110) surface is favorable under the certain heat activation condition; NH2 radicle is formed after the optimization of H2 adsorbed on the N top site. The adsorption energy on the N top site is negative. In other words, this adsorption is unstable. So it is concluded that it is not easy to produce the LiNH2 between Li3N(110) face and H2 directly.
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Keywords:
- first principles /
- Li3N(110) /
- H2 /
- adsorption and dissociation
[1] Chen P, Xiong Z T, Luo J Z, Lin J Y, Tan K L 2002 Nature 420 302
[2] Hino S, Ichikawa T, Leng H Y, Fujii H 2005 J. Alloys Compd. 398 62
[3] [4] Chen Y, Wu C Z, Wang P, Cheng H M 2006 Int. J. Hydrogen Ener. 31 1236
[5] [6] Liu Y F, Hu J J, Xiong Z T, Wu G T, Chen P, Murata K J, Sakata K 2007 J. Alloys Compd. 432 298
[7] [8] [9] Okamoto K, Tokoyoda K, Ichikawa T, Fujii H 2007 J. Alloys Compd. 432 289
[10] Ichikawa T, Isobe S, Hanada N, Fujii H 2004 J. Alloys Compd. 365 271
[11] [12] [13] Isobe S, Ichikawa T, Hanada N, Leng H Y, Fichtner M, Fuhr O, Fujii H 2005 J. Alloys Compd. 404406 439
[14] [15] Yao J H, Shang C, Aguey-Zinsou K F, Guo Z X 2007 J. Alloys Compd. 432 277
[16] [17] Novk P, Wagner F R 2004 J. Magn. Magn. Mater. 272 e269
[18] Sarnthein J, Schwarz K, Blchl P E 1996 Phys. Rev. B 53 9084
[19] [20] Chen Y H, Kang L, Zhang C R, Luo Y C, Pu Z S 2008 Acta Phys. Sin. 57 4174 (in Chinese) [陈玉红、 康 龙、 张材荣、 罗永春、 蒲忠胜 2008 57 4174]
[21] [22] Jin H M, Luo J Z, Wu P 2007 Appl. Phys. Lett. 90 084101
[23] [24] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25] [26] [27] Schulz H, Schwarz K 1978 Acta Crystallograp. A 34 999
[28] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[29] [30] [31] Luo W H, Meng D Q, Li G, Chen H C 2008 Acta Phys. Sin. 57 160 (in Chinese)[罗文华、 蒙大桥、 李 赣、 陈虎翅 2008 57 160]
[32] Meng D Q, Luo W H, Li G, Chen H C 2009 Acta Phys. Sin. 58 8224 (in Chinese) [蒙大桥、 罗文华、 李 赣、 陈虎翅 2009 58 8224]
[33] [34] Zhao W, Wang J D, Liu F B, Chen D R 2009 Acta Phys. Sin. 58 3352 (in Chinese) [赵 巍、 汪家道、 刘峰斌、 陈大融 2009 58 3352]
[35] [36] [37] Tsumuraya T, Shishidout T, Oguchi T 2007 J. Alloys Compd. 446447 323
[38] Balogh M P, Jones C Y, Herbst J F, Hector L G Jr, Kundrat M 2006 J. Alloys Compd. 420 326
[39] [40] Liu Y X, Zheng D S, Zhang Y, Jiang L, Li G X, Guo J 2008 Chin. J. Nonferr. Metal. 18 1692 (in Chinese) [刘奕新、 郑定山、 张 怡、 蒋 龙、 黎光旭、 郭 进 2008中国有色金属学报 18 1692]
[41] -
[1] Chen P, Xiong Z T, Luo J Z, Lin J Y, Tan K L 2002 Nature 420 302
[2] Hino S, Ichikawa T, Leng H Y, Fujii H 2005 J. Alloys Compd. 398 62
[3] [4] Chen Y, Wu C Z, Wang P, Cheng H M 2006 Int. J. Hydrogen Ener. 31 1236
[5] [6] Liu Y F, Hu J J, Xiong Z T, Wu G T, Chen P, Murata K J, Sakata K 2007 J. Alloys Compd. 432 298
[7] [8] [9] Okamoto K, Tokoyoda K, Ichikawa T, Fujii H 2007 J. Alloys Compd. 432 289
[10] Ichikawa T, Isobe S, Hanada N, Fujii H 2004 J. Alloys Compd. 365 271
[11] [12] [13] Isobe S, Ichikawa T, Hanada N, Leng H Y, Fichtner M, Fuhr O, Fujii H 2005 J. Alloys Compd. 404406 439
[14] [15] Yao J H, Shang C, Aguey-Zinsou K F, Guo Z X 2007 J. Alloys Compd. 432 277
[16] [17] Novk P, Wagner F R 2004 J. Magn. Magn. Mater. 272 e269
[18] Sarnthein J, Schwarz K, Blchl P E 1996 Phys. Rev. B 53 9084
[19] [20] Chen Y H, Kang L, Zhang C R, Luo Y C, Pu Z S 2008 Acta Phys. Sin. 57 4174 (in Chinese) [陈玉红、 康 龙、 张材荣、 罗永春、 蒲忠胜 2008 57 4174]
[21] [22] Jin H M, Luo J Z, Wu P 2007 Appl. Phys. Lett. 90 084101
[23] [24] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25] [26] [27] Schulz H, Schwarz K 1978 Acta Crystallograp. A 34 999
[28] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[29] [30] [31] Luo W H, Meng D Q, Li G, Chen H C 2008 Acta Phys. Sin. 57 160 (in Chinese)[罗文华、 蒙大桥、 李 赣、 陈虎翅 2008 57 160]
[32] Meng D Q, Luo W H, Li G, Chen H C 2009 Acta Phys. Sin. 58 8224 (in Chinese) [蒙大桥、 罗文华、 李 赣、 陈虎翅 2009 58 8224]
[33] [34] Zhao W, Wang J D, Liu F B, Chen D R 2009 Acta Phys. Sin. 58 3352 (in Chinese) [赵 巍、 汪家道、 刘峰斌、 陈大融 2009 58 3352]
[35] [36] [37] Tsumuraya T, Shishidout T, Oguchi T 2007 J. Alloys Compd. 446447 323
[38] Balogh M P, Jones C Y, Herbst J F, Hector L G Jr, Kundrat M 2006 J. Alloys Compd. 420 326
[39] [40] Liu Y X, Zheng D S, Zhang Y, Jiang L, Li G X, Guo J 2008 Chin. J. Nonferr. Metal. 18 1692 (in Chinese) [刘奕新、 郑定山、 张 怡、 蒋 龙、 黎光旭、 郭 进 2008中国有色金属学报 18 1692]
[41]
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