Severity: Warning
Message: file_get_contents(https://...@pubfacts.com&api_key=b8daa3ad693db53b1410957c26c9a51b4908&a=1): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests
Filename: helpers/my_audit_helper.php
Line Number: 176
Backtrace:
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 176
Function: file_get_contents
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 250
Function: simplexml_load_file_from_url
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 3122
Function: getPubMedXML
File: /var/www/html/application/controllers/Detail.php
Line: 575
Function: pubMedSearch_Global
File: /var/www/html/application/controllers/Detail.php
Line: 489
Function: pubMedGetRelatedKeyword
File: /var/www/html/index.php
Line: 316
Function: require_once
Currently, the oxygen evolution reaction (OER) is constrained by complex four-electron transport, thus it is difficult to understand the catalytic mechanism. In this work, the electronic properties and catalytic performance of MM/NC (M = Mn, Fe, Co, Ni, Cu and Zn, random combination in pairs) is studied by density functional theory, the calculated results show that the overpotential of FeCu/NC is 0.88 V, which is used as the optimal catalyst to further study the OER reaction mechanism. Combined with the volcano map and the d-band center position, the low overpotential of FeCu/NC is because it has a more suitable position of d-band center -1.806 eV than other materials. Moreover, the calculation results show that the density of states (DOS) of iron-containing materials is stronger than that of other materials near the Fermi level, which can promote the catalytic reaction. In addition, O∗OH and O∗H, O∗H and O∗ linearly related theoretical equations are proposed, respectively. Furthermore, the analysis of the catalytic mechanism shows that the formation of the catalytic rate-determining step is affected by the movement of the d-band center, the distance of the transition state adsorption and the electric field.
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Source |
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http://dx.doi.org/10.1016/j.jmgm.2021.108101 | DOI Listing |
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