Scholarlink

Context <p>Boron nitride nanosheets (BNNS) possess high thermal stability and large surface area; however, their inherently wide band gap and weak adsorption capability limit their effectiveness in gas-sensing and gas-storage applications. This study investigates the adsorption and sensing behavior of H<sub>2</sub>, CH<sub>4</sub>, and C<sub>2</sub>H<sub>5</sub>OH on pristine and doped BNNS, including Al-doped, P-doped, and AlP co-doped B<sub>39</sub>N<sub>39</sub> systems, in order to evaluate how doping modification can overcome these intrinsic limitations. The results show that doping significantly narrows the energy gap of BNNS from 5.940 to 5.481, 5.771, and 5.242&#xa0;eV for Al-, P-, and AlP-doped systems, respectively, thereby enhancing their sensing sensitivity. Pristine BNNS exhibits weak adsorption toward H<sub>2</sub>, CH<sub>4</sub>, and C<sub>2</sub>H<sub>5</sub>OH (−0.04, −0.27, and −2.95&#xa0;kcal/mol), whereas Al-doped BNNS demonstrates markedly stronger interactions, especially for C<sub>2</sub>H<sub>5</sub>OH (−30.35&#xa0;kcal/mol), indicating substantially improved sensing performance. Moreover, adsorption induces pronounced electronic structure changes in Al-doped and AlP co-doped BNNS, particularly in the presence of C<sub>2</sub>H<sub>5</sub>OH. These findings identify Al-doped BNNS as a highly promising material for H<sub>2</sub>, CH<sub>4</sub>, and C<sub>2</sub>H<sub>5</sub>OH sensing, while AlP co-doped BNNS is especially suitable for selective C<sub>2</sub>H<sub>5</sub>OH detection.</p> Methods <p>All DFT calculations were performed using the GAUSSIAN 09 program package. The structural, electronic, and adsorption properties were examined at the B3LYP/6-31G(d,p) level of theory. Natural Bond Orbital (NBO) analysis (version 3.1), as implemented in GAUSSIAN 09, was employed to examine the electronic structures and natural population analysis (NPA) charges, while the density of states (DOS) plots and molecular electrostatic potential (MEP) maps were generated using GaussSum 2.1.4 and MOLEKEL 4.3, respectively.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Theoretical insights into the enhanced gas-sensing properties of Al-, P-, and AlP-doped BN nanosheets

  • 期刊论文

  • 发表日期：

    2026年3月3日

查看全文
  • Wandee Rakrai,
  • Chanukorn Tabtimsai,
  • Thanawat Somtua,
  • Chatthai Kaewtong,
  • Banchob Wanno

摘要

Context

Boron nitride nanosheets (BNNS) possess high thermal stability and large surface area; however, their inherently wide band gap and weak adsorption capability limit their effectiveness in gas-sensing and gas-storage applications. This study investigates the adsorption and sensing behavior of H2, CH4, and C2H5OH on pristine and doped BNNS, including Al-doped, P-doped, and AlP co-doped B39N39 systems, in order to evaluate how doping modification can overcome these intrinsic limitations. The results show that doping significantly narrows the energy gap of BNNS from 5.940 to 5.481, 5.771, and 5.242 eV for Al-, P-, and AlP-doped systems, respectively, thereby enhancing their sensing sensitivity. Pristine BNNS exhibits weak adsorption toward H2, CH4, and C2H5OH (−0.04, −0.27, and −2.95 kcal/mol), whereas Al-doped BNNS demonstrates markedly stronger interactions, especially for C2H5OH (−30.35 kcal/mol), indicating substantially improved sensing performance. Moreover, adsorption induces pronounced electronic structure changes in Al-doped and AlP co-doped BNNS, particularly in the presence of C2H5OH. These findings identify Al-doped BNNS as a highly promising material for H2, CH4, and C2H5OH sensing, while AlP co-doped BNNS is especially suitable for selective C2H5OH detection.

Methods

All DFT calculations were performed using the GAUSSIAN 09 program package. The structural, electronic, and adsorption properties were examined at the B3LYP/6-31G(d,p) level of theory. Natural Bond Orbital (NBO) analysis (version 3.1), as implemented in GAUSSIAN 09, was employed to examine the electronic structures and natural population analysis (NPA) charges, while the density of states (DOS) plots and molecular electrostatic potential (MEP) maps were generated using GaussSum 2.1.4 and MOLEKEL 4.3, respectively.