Severity: Warning
Message: file_get_contents(https://...@gmail.com&api_key=61f08fa0b96a73de8c900d749fcb997acc09): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests
Filename: helpers/my_audit_helper.php
Line Number: 143
Backtrace:
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 143
Function: file_get_contents
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 209
Function: simplexml_load_file_from_url
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 994
Function: getPubMedXML
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 3134
Function: GetPubMedArticleOutput_2016
File: /var/www/html/application/controllers/Detail.php
Line: 574
Function: pubMedSearch_Global
File: /var/www/html/application/controllers/Detail.php
Line: 488
Function: pubMedGetRelatedKeyword
File: /var/www/html/index.php
Line: 316
Function: require_once
B3LYP, B97D, and M06-2X density functionals are utilized for probing the effect of decorating X (X = Co, Ti, Sc, or Ca) metals on the sensing performance of an aluminum phosphide nanotube (AlPNT) in detecting the hydrazine (HZ) gas. We predict that the interaction of pristine AlPNT with HZ is physisorption, and our calculated sensing response (SR) of AlPNT is approximately 2.7. The adsorption energy of HZ changes from - 4.6 to - 21.0, - 21.9, - 22.4, and - 23.8 kcal/mol by decorating the Co, Ti, Sc, and Ca metals into the AlPNT surface, respectively. Also, Co, Ti, Sc, and Ca rise the SR to 22.5, 36.8, 50.4, and 89.0, respectively, indicating that by increasing the atomic radius of metals, the sensitivity is more increased. So, we concluded that Ca much more increases the sensitivity of AlPNT toward HZ. Our calculations demonstrate that the electrostatic interaction has the main contribution in the formation of HZ/X decorated AlPNT (X@AlPNT) complexes. The expected recovery time is 22.0 s for the HZ desorption from the Ca@AlPNT at 298 K. Finally, we found that all of the X@AlPNTs have superior sensing performance toward HZ compared to the X@carbon nanotubes.
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Source |
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http://dx.doi.org/10.1007/s00894-022-05102-1 | DOI Listing |
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