A PHP Error was encountered

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: 1034
Function: getPubMedXML

File: /var/www/html/application/helpers/my_audit_helper.php
Line: 3152
Function: GetPubMedArticleOutput_2016

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

The charge states of Au on gold-substituted Ce1-xO2(111) surfaces with multiple oxygen vacancies. | LitMetric

The charge states of Au on gold-substituted Ce1-xO2(111) surfaces with multiple oxygen vacancies.

Phys Chem Chem Phys

Department of Chemistry, Fu-Jen Catholic University, Xinzhuang, New Taipei City 24205, Taiwan, Republic of China.

Published: June 2016

AI Article Synopsis

  • The study uses density functional theory to examine how the charge of an adsorbed gold atom (Au) changes based on the presence and arrangement of oxygen vacancies on the CeO2 (111) surface.
  • Without oxygen vacancies, Au is highly positively charged, but this charge decreases as more vacancies are introduced and varies further with their specific locations.
  • These findings indicate a method to manipulate the oxidation states of Au atoms on ceria, which could have practical implications for future experiments.

Article Abstract

The surface structures and the charge on Au for a gold atom adsorbed on the cerium vacancy of the (111) surface of CeO2 in the presence of oxygen vacancies are investigated via density functional theory calculations. Without oxygen vacancies, the Au atom adsorbed on a Ce vacancy of CeO2(111) is highly positively charged. By systematically exploring oxygen vacancy configurations, it is found that not only does the Au charge have a trend of decreasing when the number of oxygen vacancies increases, but this charge also can be significantly changed by adjusting the locations of the oxygen vacancies without altering the vacancy number. Consequently, by arranging the oxygen vacancy configuration, the Au can exist in both positive and negative states in the case of three oxygen vacancies. Detailed analyses show that the variation in the Au charge with oxygen vacancies can be attributed to the distribution of the leftover electrons after the oxygen vacancies were created, which, in turn, depends on the vacancy number and locations of the vacancies. These results suggest a potential method to adjust the oxidation states of Au atoms absorbed on ceria. In addition, the implications of the findings for experimental results are also discussed.

Download full-text PDF

Source
http://dx.doi.org/10.1039/c6cp02647hDOI Listing

Publication Analysis

Top Keywords

oxygen vacancies
32
oxygen
10
vacancies
9
atom adsorbed
8
oxygen vacancy
8
vacancy number
8
vacancy
6
charge
5
charge states
4
states gold-substituted
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!