First principles studies on boron sites

被引：0
|
作者：
Fois, Ettore [1 ]
Gamba, Aldo [1 ]
Tabacchi, Gloria [1 ]
Trudu, Federica [1 ]
机构：
[1] Univ Insubria, Dipartimento Sci Chim & Ambientali, Via Lucini 3, I-22100 Como, Italy
来源：
ZEOLITES AND RELATED MATERIALS: TRENDS, TARGETS AND CHALLENGES, PROCEEDINGS OF THE 4TH INTERNATIONAL FEZA CONFERENCE | 2008年 / 174卷
关键词：
DFT calculations; boron zeolites; acid sites; silanols;
D O I：
暂无
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
Results of periodic first-principles calculations on boron containing zeolites are presented. The boron site trigonal-to-tetrahedral transition is studied in model B-SOD and B-FER. We show how boron acid sites in different frameworks respond differently to bases.
引用
收藏
页码：751 / 754
页数：4
相关论文
共 50 条
  • [41] First-principles calculations on boron-nitride nanotubes
    Park, N
    Cho, J
    Nakamura, H
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2004, 73 (09) : 2469 - 2472
  • [42] First-principles modeling hydrogenation of bilayered boron nitride
    王静
    张鹏
    段香梅
    Chinese Physics B, 2016, (05) : 297 - 301
  • [43] First Principles Study on Mechanical Properties of Superhard α-Ga Boron
    徐源慧
    刘会云
    郝险峰
    陈蓉娜
    高发明
    Chinese Physics Letters, 2015, (02) : 99 - 102
  • [44] First principles calculation of boron diffusion in fcc-Fe
    Zhang, Xin
    Li, Xianglong
    Wu, Ping
    Chen, Sen
    Zhang, Shiping
    Chen, Ning
    Huai, Xiulan
    CURRENT APPLIED PHYSICS, 2018, 18 (10) : 1108 - 1112
  • [45] First-principles investigations of a new trigonal boron nitride
    Cai, Xing Hong
    Mei, Hua Yue
    Tang, Mei
    Hui, Qun
    Zheng, Shaohui
    Song, Qunliang
    Wang, Min
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2019, 114
  • [46] First-principles prediction of a decagonal quasicrystal containing boron
    Mihalkovic, M
    Widom, M
    PHYSICAL REVIEW LETTERS, 2004, 93 (09) : 095507 - 1
  • [47] Thermodynamic stability and properties of boron subnitrides from first principles
    Ektarawong, A.
    Simak, S. I.
    Alling, B.
    PHYSICAL REVIEW B, 2017, 95 (06)
  • [48] First-principles calculations of cubic boron arsenide surfaces
    Sun, Yuxuan
    Niu, Yinge
    Zhang, Lingxue
    Zhang, Jiaxin
    Quhe, Ruge
    APPLIED PHYSICS LETTERS, 2024, 125 (08)
  • [49] Boron diffusion in strained Si: A first-principles study
    Lin, L. (llin@ece.utexas.edu), 1600, American Institute of Physics Inc. (96):
  • [50] First-principles modeling hydrogenation of bilayered boron nitride
    Wang, Jing
    Zhang, Peng
    Duan, Xiang-Mei
    CHINESE PHYSICS B, 2016, 25 (05)
12345