### Current browse context:

cond-mat.mtrl-sci

# Title:Single Boron Atom Anchored on graphitic carbon nitride nanosheet (B/g-C$_2$N) as a photocatalyst for Nitrogen fixation: A First-Principles Study

Abstract: Photocatalytic nitrogen reduction is the promising way for ammonia production, the question now is that the search of highly active and low active catalysts. Based on the first-principles calculation, single boron atom is anchored on the g-C$_2$N to form B/g-C$_2$N, the results show that B/g-C$_2$N can serve as a potential photocatalyst for N$_2$ fixation. The introduction of B atom to g-C$_2$N, the energy gap will reduce from 2.45 eV to 1.21 eV, and also show strong absorption in the visible light region. In addition, N$_2$ can be efficiently reduced on B/g-C$_2$N through the enzymatic mechanism with low onset potential of 0.07 V and rate-determing barrier of 0.50 eV. The "acceptance-donation" interaction between B/g-C$_2$N and N$_2$ plays a key role to active N$_2$, the BN$_2$ moiety of B/g-C$_2$N acts as active and transportation center. And the activity originates from the strong interaction between 1$\pi$1$\pi$* orbitals of N$_2$ and molecular orbitals of B/g-C$_2$N, the ionization of 1$\pi$ orbital and the filling of 1$\pi$* orbital can increase the N$\equiv$N bond length greatly, making the activation of N$_2$. Overall, this work demonstrates B/g-C$_2$N is a promising photocatalyst for N$_2$ fixation.
 Subjects: Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:1910.08346 [cond-mat.mtrl-sci] (or arXiv:1910.08346v1 [cond-mat.mtrl-sci] for this version)

## Submission history

From: Haoran Zhu [view email]
[v1] Fri, 18 Oct 2019 11:38:55 UTC (2,345 KB)
{"ft_lang_label":"__label__en","ft_lang_prob":0.84224445,"math_prob":0.94514054,"size":1669,"snap":"2019-51-2020-05","text_gpt3_token_len":469,"char_repetition_ratio":0.13273273,"word_repetition_ratio":0.0,"special_character_ratio":0.2684242,"punctuation_ratio":0.09770115,"nsfw_num_words":0,"has_unicode_error":false,"math_prob_llama3":0.9816394,"pos_list":[0],"im_url_duplicate_count":[null],"WARC_HEADER":"{\"WARC-Type\":\"response\",\"WARC-Date\":\"2019-12-06T16:36:01Z\",\"WARC-Record-ID\":\"<urn:uuid:bd08e9b1-0f66-4976-ac92-7a35719dec81>\",\"Content-Length\":\"19999\",\"Content-Type\":\"application/http; msgtype=response\",\"WARC-Warcinfo-ID\":\"<urn:uuid:ccf85b9e-827e-4de6-a52f-f6db37105245>\",\"WARC-Concurrent-To\":\"<urn:uuid:c85eae37-a9b2-432b-9b50-552c414f33c1>\",\"WARC-IP-Address\":\"128.84.21.199\",\"WARC-Target-URI\":\"https://arxiv.org/abs/1910.08346\",\"WARC-Payload-Digest\":\"sha1:4JSM2DVR4LJSCYSEJ7Y3WJFNTSCCAOMP\",\"WARC-Block-Digest\":\"sha1:BMU5NB2OER6NZNOP6FU3XI7EKJNXAOYO\",\"WARC-Identified-Payload-Type\":\"application/xhtml+xml\",\"warc_filename\":\"/cc_download/warc_2019/CC-MAIN-2019-51/CC-MAIN-2019-51_segments_1575540488870.33_warc_CC-MAIN-20191206145958-20191206173958-00152.warc.gz\"}"}